N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide

C36H34N6O — CID 53362013

IUPACN-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12
InChIInChI=1S/C36H34N6O/c1-22-24(3)42(21-25-11-13-27(14-12-25)31-9-4-5-10-32(31)35-38-40-41-39-35)34-18-17-30(20-33(22)34)36(43)37-23(2)28-7-6-8-29(19-28)26-15-16-26/h4-14,17-20,23,26H,15-16,21H2,1-3H3,(H,37,43)(H,38,39,40,41)/t23-/m0/s1
InChIKeyNOIKDSYWJSLLAU-QHCPKHFHSA-N
MW566.71 g/mol
LogP7.52
Rot. Bonds8

About N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide

N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide (PubChem CID 53362013) has the molecular formula C36H34N6O and a molecular weight of 566.71 g/mol. Its IUPAC name is N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide
PubChem CID53362013
Molecular FormulaC36H34N6O
Molecular Weight566.71 g/mol
Exact Mass566.28
IUPAC NameN-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12
InChIInChI=1S/C36H34N6O/c1-22-24(3)42(21-25-11-13-27(14-12-25)31-9-4-5-10-32(31)35-38-40-41-39-35)34-18-17-30(20-33(22)34)36(43)37-23(2)28-7-6-8-29(19-28)26-15-16-26/h4-14,17-20,23,26H,15-16,21H2,1-3H3,(H,37,43)(H,38,39,40,41)/t23-/m0/s1
InChIKeyNOIKDSYWJSLLAU-QHCPKHFHSA-N
XLogP7.52
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.71
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide (CID 53362013) is N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide is Cc1c(C)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12.
What is the InChIKey of N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide?
The InChIKey is NOIKDSYWJSLLAU-QHCPKHFHSA-N. The full InChI is InChI=1S/C36H34N6O/c1-22-24(3)42(21-25-11-13-27(14-12-25)31-9-4-5-10-32(31)35-38-40-41-39-35)34-18-17-30(20-33(22)34)36(43)37-23(2)28-7-6-8-29(19-28)26-15-16-26/h4-14,17-20,23,26H,15-16,21H2,1-3H3,(H,37,43)(H,38,39,40,41)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide?
N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide has a molecular weight of 566.71 g/mol, XLogP of 7.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 53362013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).