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CAS 104961-19-5 1H-Indole-2-carboxamide, 5-methoxy-3-(1-methylethoxy)-1-phenyl-N-2H-tetrazol-5-yl- molecular structure lightbox
CAS RN: 104961-19-5

1H-Indole-2-carboxamide, 5-methoxy-3-(1-methylethoxy)-1-phenyl-N-2H-tetrazol-5-yl-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260211 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS104961-19-5
  • Purity/Analytical Methods: >99.0%
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104961-19-5 / 5-methoxy-1-phenyl-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)indole-2-carboxamide

CI-949 | 61MHX09INL | UNII-61MHX09INL

Standard CAS: 104961-19-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104961-19-5
Multi CAS
Yes
Molecular Formula
C20H20N6O3
Molecular Weight
392.400000
Exact Mass
392.159689
SMILES
CC(C)OC1=C(N(C2=C1C=C(C=C2)OC)C3=CC=CC=C3)C(=O)NC4=NNN=N4
InChI
InChI=1S/C20H20N6O3/c1-12(2)29-18-15-11-14(28-3)9-10-16(15)26(13-7-5-4-6-8-13)17(18)19(27)21-20-22-24-25-23-20/h4-12H,1-3H3,(H2,21,22,23,24,25,27)
InChIKey
JPTSIWRGXIZEOO-UHFFFAOYSA-N
Synonyms
CI-949 61MHX09INL UNII-61MHX09INL 5-Methoxy-3-(1-methylethoxy)-1-phenyl-N-2H-tetrazol-5-yl-1H-indole-2-carboxamide 1H-Indole-2-carboxamide, 5-methoxy-3-(1-methylethoxy)-1-phenyl-N-2H-tetrazol-5-yl-

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
20
Fraction Csp3
0.2
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
2
Molar refractivity
107.72
TPSA
106.95

LogP / Solubility

WLOGP
3.19
MLOGP
2.83
XLogP3
3.5
Consensus LogP
3.17
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.58
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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