3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-ethylbenzoic acid

C33H29BrN2O3 — CID 71090301

IUPAC3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-ethylbenzoic acid
SMILESCCc1cc(C(=O)O)cc(-c2ccccc2Cn2ccc3cc(C(=O)N[C@H](C)c4ccc(Br)cc4)ccc32)c1
InChIInChI=1S/C33H29BrN2O3/c1-3-22-16-27(19-28(17-22)33(38)39)30-7-5-4-6-26(30)20-36-15-14-24-18-25(10-13-31(24)36)32(37)35-21(2)23-8-11-29(34)12-9-23/h4-19,21H,3,20H2,1-2H3,(H,35,37)(H,38,39)/t21-/m1/s1
InChIKeyGTNPVIWWEYYMBQ-OAQYLSRUSA-N
MW581.51 g/mol
LogP7.87
Rot. Bonds8

About 3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-ethylbenzoic acid

3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-ethylbenzoic acid (PubChem CID 71090301) has the molecular formula C33H29BrN2O3 and a molecular weight of 581.51 g/mol. Its IUPAC name is 3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-ethylbenzoic acid.

Molecular Properties

Compound Name3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-ethylbenzoic acid
PubChem CID71090301
Molecular FormulaC33H29BrN2O3
Molecular Weight581.51 g/mol
Exact Mass580.14
IUPAC Name3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-ethylbenzoic acid
SMILESCCc1cc(C(=O)O)cc(-c2ccccc2Cn2ccc3cc(C(=O)N[C@H](C)c4ccc(Br)cc4)ccc32)c1
InChIInChI=1S/C33H29BrN2O3/c1-3-22-16-27(19-28(17-22)33(38)39)30-7-5-4-6-26(30)20-36-15-14-24-18-25(10-13-31(24)36)32(37)35-21(2)23-8-11-29(34)12-9-23/h4-19,21H,3,20H2,1-2H3,(H,35,37)(H,38,39)/t21-/m1/s1
InChIKeyGTNPVIWWEYYMBQ-OAQYLSRUSA-N
XLogP7.87
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.51
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carboxylic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;(1S)-1-(4-nitrophenyl)ethanamine
CID 160692287
2-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 51049643
tert-butyl 3-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate
CID 71074414
(1S)-1-(4-bromophenyl)ethanamine;1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 159597186
carbon dioxide;1-[(3-phenylphenyl)methyl]-N-(1-phenylpropyl)indole-5-carboxamide;2-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;4-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 158798543
ethyl 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 71099458
3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 157064562
2-(5-bromoindol-1-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 40631420
4-bromo-N-[1-(4-phenylphenyl)ethyl]benzamide
CID 4267711
N-[(1R)-1-(4-bromophenyl)ethyl]-4-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]methyl]benzamide
CID 155522708
3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71074718
4-[(5-bromoindol-1-yl)methyl]benzoic acid
CID 4576218

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-ethylbenzoic acid?
The IUPAC name of 3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-ethylbenzoic acid (CID 71090301) is 3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-ethylbenzoic acid.
What is the SMILES notation for 3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-ethylbenzoic acid?
The canonical SMILES for 3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-ethylbenzoic acid is CCc1cc(C(=O)O)cc(-c2ccccc2Cn2ccc3cc(C(=O)N[C@H](C)c4ccc(Br)cc4)ccc32)c1.
What is the InChIKey of 3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-ethylbenzoic acid?
The InChIKey is GTNPVIWWEYYMBQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H29BrN2O3/c1-3-22-16-27(19-28(17-22)33(38)39)30-7-5-4-6-26(30)20-36-15-14-24-18-25(10-13-31(24)36)32(37)35-21(2)23-8-11-29(34)12-9-23/h4-19,21H,3,20H2,1-2H3,(H,35,37)(H,38,39)/t21-/m1/s1.
What are the key properties of 3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-ethylbenzoic acid?
3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-ethylbenzoic acid has a molecular weight of 581.51 g/mol, XLogP of 7.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-ethylbenzoic acid is sourced from PubChem (CID 71090301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).