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

C36H36N6O — CID 71074341

IUPAC2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-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(C(C)C)c3)cc12
InChIInChI=1S/C36H36N6O/c1-22(2)28-9-8-10-29(19-28)24(4)37-36(43)30-17-18-34-33(20-30)23(3)25(5)42(34)21-26-13-15-27(16-14-26)31-11-6-7-12-32(31)35-38-40-41-39-35/h6-20,22,24H,21H2,1-5H3,(H,37,43)(H,38,39,40,41)/t24-/m0/s1
InChIKeyPDYBKPLDGSBFND-DEOSSOPVSA-N
MW568.73 g/mol
LogP7.77
Rot. Bonds8

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

2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide (PubChem CID 71074341) has the molecular formula C36H36N6O and a molecular weight of 568.73 g/mol. Its IUPAC name is 2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound Name2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide
PubChem CID71074341
Molecular FormulaC36H36N6O
Molecular Weight568.73 g/mol
Exact Mass568.30
IUPAC Name2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-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(C(C)C)c3)cc12
InChIInChI=1S/C36H36N6O/c1-22(2)28-9-8-10-29(19-28)24(4)37-36(43)30-17-18-34-33(20-30)23(3)25(5)42(34)21-26-13-15-27(16-14-26)31-11-6-7-12-32(31)35-38-40-41-39-35/h6-20,22,24H,21H2,1-5H3,(H,37,43)(H,38,39,40,41)/t24-/m0/s1
InChIKeyPDYBKPLDGSBFND-DEOSSOPVSA-N
XLogP7.77
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.73
LogP ≤ 57.77
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 2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide?
The IUPAC name of 2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide (CID 71074341) is 2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide.
What is the SMILES notation for 2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide?
The canonical SMILES for 2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-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(C(C)C)c3)cc12.
What is the InChIKey of 2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide?
The InChIKey is PDYBKPLDGSBFND-DEOSSOPVSA-N. The full InChI is InChI=1S/C36H36N6O/c1-22(2)28-9-8-10-29(19-28)24(4)37-36(43)30-17-18-34-33(20-30)23(3)25(5)42(34)21-26-13-15-27(16-14-26)31-11-6-7-12-32(31)35-38-40-41-39-35/h6-20,22,24H,21H2,1-5H3,(H,37,43)(H,38,39,40,41)/t24-/m0/s1.
What are the key properties of 2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide?
2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide has a molecular weight of 568.73 g/mol, XLogP of 7.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 71074341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).