2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

C33H29BrN2O3 — CID 71074744

IUPAC2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccccc3Br)cc12
InChIInChI=1S/C33H29BrN2O3/c1-20-22(3)36(19-23-12-14-24(15-13-23)27-9-4-5-10-28(27)33(38)39)31-17-16-25(18-29(20)31)32(37)35-21(2)26-8-6-7-11-30(26)34/h4-18,21H,19H2,1-3H3,(H,35,37)(H,38,39)/t21-/m0/s1
InChIKeyAMSXUORYXQSRID-NRFANRHFSA-N
MW581.51 g/mol
LogP7.93
Rot. Bonds7

About 2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71074744) has the molecular formula C33H29BrN2O3 and a molecular weight of 581.51 g/mol. Its IUPAC name is 2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71074744
Molecular FormulaC33H29BrN2O3
Molecular Weight581.51 g/mol
Exact Mass580.14
IUPAC Name2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccccc3Br)cc12
InChIInChI=1S/C33H29BrN2O3/c1-20-22(3)36(19-23-12-14-24(15-13-23)27-9-4-5-10-28(27)33(38)39)31-17-16-25(18-29(20)31)32(37)35-21(2)26-8-6-7-11-30(26)34/h4-18,21H,19H2,1-3H3,(H,35,37)(H,38,39)/t21-/m0/s1
InChIKeyAMSXUORYXQSRID-NRFANRHFSA-N
XLogP7.93
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.51
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

4'-[(2,3-Dimethyl-5-{[(1s)-1-(4-Nitrophenyl)ethyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 53239854
4'-[(2,3-Dimethyl-5-{[(1s)-1-Phenylpropyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 44543661
4'-[(2,3-Dimethyl-5-{[(1r)-1-(4-Nitrophenyl)ethyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 46846227
4''-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233002
4'-((5-(benzylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233003
2-[4-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074285
(R)-4'-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074396
(R)-4'-((5-(1-(4-fluorophenyl)ethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074929
4'-((5-(benzhydrylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71075168
2-[4-[[2-Methyl-3-methylsulfanyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 46233039
2-[2-[(9-Ethylcarbazol-3-yl)carbamoyl]phenyl] benzoic acid
CID 280492
4''-((2-methyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233001

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (CID 71074744) is 2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccccc3Br)cc12.
What is the InChIKey of 2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is AMSXUORYXQSRID-NRFANRHFSA-N. The full InChI is InChI=1S/C33H29BrN2O3/c1-20-22(3)36(19-23-12-14-24(15-13-23)27-9-4-5-10-28(27)33(38)39)31-17-16-25(18-29(20)31)32(37)35-21(2)26-8-6-7-11-30(26)34/h4-18,21H,19H2,1-3H3,(H,35,37)(H,38,39)/t21-/m0/s1.
What are the key properties of 2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 581.51 g/mol, XLogP of 7.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71074744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).