N-[(1S)-1-(4-bromophenyl)ethyl]-2-methyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide

C32H29BrN2O — CID 71109862

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-2-methyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide
SMILESCc1ccccc1-c1ccc(Cn2c(C)cc3cc(C(=O)N[C@@H](C)c4ccc(Br)cc4)ccc32)cc1
InChIInChI=1S/C32H29BrN2O/c1-21-6-4-5-7-30(21)26-10-8-24(9-11-26)20-35-22(2)18-28-19-27(14-17-31(28)35)32(36)34-23(3)25-12-15-29(33)16-13-25/h4-19,23H,20H2,1-3H3,(H,34,36)/t23-/m0/s1
InChIKeyKYJAMJADVZPVOY-QHCPKHFHSA-N
MW537.50 g/mol
LogP8.23
Rot. Bonds6

About N-[(1S)-1-(4-bromophenyl)ethyl]-2-methyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide

N-[(1S)-1-(4-bromophenyl)ethyl]-2-methyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide (PubChem CID 71109862) has the molecular formula C32H29BrN2O and a molecular weight of 537.50 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-2-methyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-methyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide
PubChem CID71109862
Molecular FormulaC32H29BrN2O
Molecular Weight537.50 g/mol
Exact Mass536.15
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-methyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide
SMILESCc1ccccc1-c1ccc(Cn2c(C)cc3cc(C(=O)N[C@@H](C)c4ccc(Br)cc4)ccc32)cc1
InChIInChI=1S/C32H29BrN2O/c1-21-6-4-5-7-30(21)26-10-8-24(9-11-26)20-35-22(2)18-28-19-27(14-17-31(28)35)32(36)34-23(3)25-12-15-29(33)16-13-25/h4-19,23H,20H2,1-3H3,(H,34,36)/t23-/m0/s1
InChIKeyKYJAMJADVZPVOY-QHCPKHFHSA-N
XLogP8.23
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-methyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-methyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide (CID 71109862) is N-[(1S)-1-(4-bromophenyl)ethyl]-2-methyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-2-methyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-2-methyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide is Cc1ccccc1-c1ccc(Cn2c(C)cc3cc(C(=O)N[C@@H](C)c4ccc(Br)cc4)ccc32)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-2-methyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide?
The InChIKey is KYJAMJADVZPVOY-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H29BrN2O/c1-21-6-4-5-7-30(21)26-10-8-24(9-11-26)20-35-22(2)18-28-19-27(14-17-31(28)35)32(36)34-23(3)25-12-15-29(33)16-13-25/h4-19,23H,20H2,1-3H3,(H,34,36)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-2-methyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide?
N-[(1S)-1-(4-bromophenyl)ethyl]-2-methyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide has a molecular weight of 537.50 g/mol, XLogP of 8.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]-2-methyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 71109862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).