N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide

C33H31BrN2O — CID 71112710

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide
SMILESCc1ccccc1-c1ccc(Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4ccc(Br)cc4)ccc32)cc1
InChIInChI=1S/C33H31BrN2O/c1-21-7-5-6-8-30(21)27-11-9-25(10-12-27)20-36-24(4)22(2)31-19-28(15-18-32(31)36)33(37)35-23(3)26-13-16-29(34)17-14-26/h5-19,23H,20H2,1-4H3,(H,35,37)/t23-/m0/s1
InChIKeyXAANWSRLCFUCLZ-QHCPKHFHSA-N
MW551.53 g/mol
LogP8.54
Rot. Bonds6

About N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide

N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide (PubChem CID 71112710) has the molecular formula C33H31BrN2O and a molecular weight of 551.53 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide
PubChem CID71112710
Molecular FormulaC33H31BrN2O
Molecular Weight551.53 g/mol
Exact Mass550.16
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide
SMILESCc1ccccc1-c1ccc(Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4ccc(Br)cc4)ccc32)cc1
InChIInChI=1S/C33H31BrN2O/c1-21-7-5-6-8-30(21)27-11-9-25(10-12-27)20-36-24(4)22(2)31-19-28(15-18-32(31)36)33(37)35-23(3)26-13-16-29(34)17-14-26/h5-19,23H,20H2,1-4H3,(H,35,37)/t23-/m0/s1
InChIKeyXAANWSRLCFUCLZ-QHCPKHFHSA-N
XLogP8.54
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.53
LogP ≤ 58.54
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-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide (CID 71112710) is N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide is Cc1ccccc1-c1ccc(Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4ccc(Br)cc4)ccc32)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide?
The InChIKey is XAANWSRLCFUCLZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H31BrN2O/c1-21-7-5-6-8-30(21)27-11-9-25(10-12-27)20-36-24(4)22(2)31-19-28(15-18-32(31)36)33(37)35-23(3)26-13-16-29(34)17-14-26/h5-19,23H,20H2,1-4H3,(H,35,37)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide?
N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide has a molecular weight of 551.53 g/mol, XLogP of 8.54, 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]-2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 71112710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).