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CAS 112926-02-0 INDO 1-AM molecular structure lightbox
CAS RN: 112926-02-0

INDO 1-AM

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Batchno.20260103 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS112926-02-0
  • Purity/Analytical Methods: >99.0%
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112926-02-0 / acetyloxymethyl 2-[4-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-methylphenoxy]ethoxy]phenyl]-1H-indole-6-carboxylate

Indo-1 AM | Indo-1 pentaacetoxymethyl ester | DTXSID00150236

Standard CAS: 112926-02-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112926-02-0
Multi CAS
Yes
Molecular Formula
C47H51N3O22
Molecular Weight
1009.900000
Exact Mass
1009.296420
SMILES
CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC2=C(C=CC(=C2)C3=CC4=C(N3)C=C(C=C4)C(=O)OCOC(=O)C)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C
InChI
InChI=1S/C47H51N3O22/c1-28-7-11-39(49(19-43(56)68-23-63-29(2)51)20-44(57)69-24-64-30(3)52)41(15-28)61-13-14-62-42-18-35(37-16-34-8-9-36(17-38(34)48-37)47(60)72-27-67-33(6)55)10-12-40(42)50(21-45(58)70-25-65-31(4)53)22-46(59)71-26-66-32(5)54/h7-12,15-18,48H,13-14,19-27H2,1-6H3
InChIKey
CAWBRCOBJNWRLK-UHFFFAOYSA-N
Synonyms
Indo-1 AM Indo-1 pentaacetoxymethyl ester DTXSID00150236 (Acetyloxy)methyl 2-(4-(bis(2-((acetyloxy)methoxy)-2-oxoethyl)amino)-3-(2-(2-(bis(2-((acetyloxy)methoxy)-2-oxoethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylate (Acetyloxy)methyl 2-[4-(bis{2-[(acetyloxy)methoxy]-2-oxoethyl}amino)-3-{2-[2-(bis{2-[(acetyloxy)methoxy]-2-oxoethyl}amino)-5-methylphenoxy]ethoxy}phenyl]-1H-indole-6-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
72
Aromatic heavy atom count
21
Fraction Csp3
0.36
Rotatable bonds
27
H-bond acceptors
24
H-bond donors
1
Molar refractivity
243.28
TPSA
303.73

LogP / Solubility

WLOGP
3.15
MLOGP
2.87
XLogP3
5.4
Consensus LogP
3.81
Log S (ESOL)
-6.52
Class (ESOL)
Insoluble
Log S (Ali)
-10.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.08
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-6.65

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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