N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide

C32H29ClN2O — CID 71099300

IUPACN-[(1S)-1-(3-chlorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(Cl)c3)cc12
InChIInChI=1S/C32H29ClN2O/c1-21-23(3)35(20-24-12-14-26(15-13-24)25-8-5-4-6-9-25)31-17-16-28(19-30(21)31)32(36)34-22(2)27-10-7-11-29(33)18-27/h4-19,22H,20H2,1-3H3,(H,34,36)/t22-/m0/s1
InChIKeyXXDKAUWFZVZVSP-QFIPXVFZSA-N
MW493.05 g/mol
LogP8.12
Rot. Bonds6

About N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide

N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide (PubChem CID 71099300) has the molecular formula C32H29ClN2O and a molecular weight of 493.05 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
PubChem CID71099300
Molecular FormulaC32H29ClN2O
Molecular Weight493.05 g/mol
Exact Mass492.20
IUPAC NameN-[(1S)-1-(3-chlorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(Cl)c3)cc12
InChIInChI=1S/C32H29ClN2O/c1-21-23(3)35(20-24-12-14-26(15-13-24)25-8-5-4-6-9-25)31-17-16-28(19-30(21)31)32(36)34-22(2)27-10-7-11-29(33)18-27/h4-19,22H,20H2,1-3H3,(H,34,36)/t22-/m0/s1
InChIKeyXXDKAUWFZVZVSP-QFIPXVFZSA-N
XLogP8.12
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.05
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-chlorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide (CID 71099300) is N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide is Cc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(Cl)c3)cc12.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?
The InChIKey is XXDKAUWFZVZVSP-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H29ClN2O/c1-21-23(3)35(20-24-12-14-26(15-13-24)25-8-5-4-6-9-25)31-17-16-28(19-30(21)31)32(36)34-22(2)27-10-7-11-29(33)18-27/h4-19,22H,20H2,1-3H3,(H,34,36)/t22-/m0/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?
N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide has a molecular weight of 493.05 g/mol, XLogP of 8.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide is sourced from PubChem (CID 71099300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).