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CAS 1421601-27-5 methyl 7-oxo-1,4,5,6-tetrahydroindole-2-carboxylate molecular structure lightbox
CAS RN: 1421601-27-5

methyl 7-oxo-1,4,5,6-tetrahydroindole-2-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251212 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1421601-27-5
  • Purity/Analytical Methods: >99.0%
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1421601-27-5 / methyl 7-oxo-1,4,5,6-tetrahydroindole-2-carboxylate

Standard CAS: 1421601-27-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1421601-27-5
Multi CAS
No
Molecular Formula
C10H11NO3
Molecular Weight
193.200000
Exact Mass
193.073893
SMILES
COC(=O)C1=CC2=C(N1)C(=O)CCC2
InChI
InChI=1S/C10H11NO3/c1-14-10(13)7-5-6-3-2-4-8(12)9(6)11-7/h5,11H,2-4H2,1H3
InChIKey
JVSYLKYTGBAWRR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.4
TPSA
59.16

LogP / Solubility

WLOGP
1.32
MLOGP
1.16
XLogP3
1.3
Consensus LogP
1.26
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.1
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.13
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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