N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-3-methylindole-5-carboxamide

C35H35BrN2O — CID 71099481

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-3-methylindole-5-carboxamide
SMILESCc1cn(Cc2ccc(-c3ccccc3C(C)(C)C)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(Br)cc3)cc12
InChIInChI=1S/C35H35BrN2O/c1-23-21-38(22-25-10-12-27(13-11-25)30-8-6-7-9-32(30)35(3,4)5)33-19-16-28(20-31(23)33)34(39)37-24(2)26-14-17-29(36)18-15-26/h6-21,24H,22H2,1-5H3,(H,37,39)/t24-/m0/s1
InChIKeyNVTUWGJVXIXCNP-DEOSSOPVSA-N
MW579.58 g/mol
LogP9.22
Rot. Bonds6

About N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-3-methylindole-5-carboxamide

N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-3-methylindole-5-carboxamide (PubChem CID 71099481) has the molecular formula C35H35BrN2O and a molecular weight of 579.58 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-3-methylindole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-3-methylindole-5-carboxamide
PubChem CID71099481
Molecular FormulaC35H35BrN2O
Molecular Weight579.58 g/mol
Exact Mass578.19
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-3-methylindole-5-carboxamide
SMILESCc1cn(Cc2ccc(-c3ccccc3C(C)(C)C)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(Br)cc3)cc12
InChIInChI=1S/C35H35BrN2O/c1-23-21-38(22-25-10-12-27(13-11-25)30-8-6-7-9-32(30)35(3,4)5)33-19-16-28(20-31(23)33)34(39)37-24(2)26-14-17-29(36)18-15-26/h6-21,24H,22H2,1-5H3,(H,37,39)/t24-/m0/s1
InChIKeyNVTUWGJVXIXCNP-DEOSSOPVSA-N
XLogP9.22
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.58
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3,3-Dimethyl-butyl)-4-indol-1-yl-benzamide
CID 11023651
2-(3,5-dimethylphenyl)-N,N-di(propan-2-yl)-3-[2-(4-pyridin-4-ylbutylamino)ethyl]-1H-indole-5-carboxamide
CID 44293148
2-(3,5-Dimethyl-phenyl)-3-[2-(4-pyridin-4-yl-butylamino)-ethyl]-1H-indole-5-carboxylic acid diethylamide
CID 44293591
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(4-piperazin-1-ylphenyl)-1-propan-2-ylindole-4-carboxamide
CID 68209992
2-[4-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074285
2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074744
N,N-dibutyl-2-(3,5-dimethylphenyl)-3-[2-(4-pyridin-4-ylbutylamino)ethyl]-1H-indole-5-carboxamide
CID 44292940
N-cyclohexyl-2-(3,5-dimethylphenyl)-N-ethyl-3-[2-(4-pyridin-4-ylbutylamino)ethyl]-1H-indole-5-carboxamide
CID 44293335
N-cyclohexyl-2-(3,5-dimethylphenyl)-N-ethyl-3-[2-(4-pyridin-3-ylbutylamino)ethyl]-1H-indole-5-carboxamide
CID 44293348
N,N-dibutyl-2-(3,5-dimethylphenyl)-3-[2-(4-pyridin-3-ylbutylamino)ethyl]-1H-indole-5-carboxamide
CID 44293349
2-(3,5-dimethylphenyl)-N,N-diethyl-3-[2-(4-pyridin-3-ylbutylamino)ethyl]-1H-indole-5-carboxamide
CID 44293592
[4-(2,7-dibromo-9H-fluoren-9-yl)piperazin-1-yl]-(1H-indol-5-yl)methanone
CID 506176

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-3-methylindole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-3-methylindole-5-carboxamide (CID 71099481) is N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-3-methylindole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-3-methylindole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-3-methylindole-5-carboxamide is Cc1cn(Cc2ccc(-c3ccccc3C(C)(C)C)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(Br)cc3)cc12.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-3-methylindole-5-carboxamide?
The InChIKey is NVTUWGJVXIXCNP-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H35BrN2O/c1-23-21-38(22-25-10-12-27(13-11-25)30-8-6-7-9-32(30)35(3,4)5)33-19-16-28(20-31(23)33)34(39)37-24(2)26-14-17-29(36)18-15-26/h6-21,24H,22H2,1-5H3,(H,37,39)/t24-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-3-methylindole-5-carboxamide?
N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-3-methylindole-5-carboxamide has a molecular weight of 579.58 g/mol, XLogP of 9.22, 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]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-3-methylindole-5-carboxamide is sourced from PubChem (CID 71099481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).