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

C34H32N2O4 — CID 71074872

IUPAC2-[4-[[5-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCOc1cccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)c1
InChIInChI=1S/C34H32N2O4/c1-21-23(3)36(20-24-12-14-25(15-13-24)29-10-5-6-11-30(29)34(38)39)32-17-16-27(19-31(21)32)33(37)35-22(2)26-8-7-9-28(18-26)40-4/h5-19,22H,20H2,1-4H3,(H,35,37)(H,38,39)/t22-/m0/s1
InChIKeyCDLJJRCMFYXSIQ-QFIPXVFZSA-N
MW532.64 g/mol
LogP7.17
Rot. Bonds8

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

2-[4-[[5-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71074872) has the molecular formula C34H32N2O4 and a molecular weight of 532.64 g/mol. Its IUPAC name is 2-[4-[[5-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71074872
Molecular FormulaC34H32N2O4
Molecular Weight532.64 g/mol
Exact Mass532.24
IUPAC Name2-[4-[[5-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCOc1cccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)c1
InChIInChI=1S/C34H32N2O4/c1-21-23(3)36(20-24-12-14-25(15-13-24)29-10-5-6-11-30(29)34(38)39)32-17-16-27(19-31(21)32)33(37)35-22(2)26-8-7-9-28(18-26)40-4/h5-19,22H,20H2,1-4H3,(H,35,37)(H,38,39)/t22-/m0/s1
InChIKeyCDLJJRCMFYXSIQ-QFIPXVFZSA-N
XLogP7.17
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
(S)-2-(5-((5-(((S)-1-(4-(tert-butyl)phenyl)ethyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-2-chlorophenoxy)propanoic acid
CID 71075102
[4-({[5-Benzyloxy-1-(3-Carbamimidoyl-Benzyl)-1h-Indole-2-Carbonyl]-Amino}-Methyl)-Phenyl]-Trimethyl-Ammonium
CID 446978
N-(1-Isopropylpiperidin-4-YL)-1-(3-methoxybenzyl)-1H-indole-2-carboxamide
CID 6540267
9-Hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)pyrrolo(3,4-C)carbazole-1,3(2H,6H)-dione
CID 10364585
Cep-6331
CID 9823787
YL48YW74QQ
CID 13074411
Cep-5104
CID 23378546
20-Methoxy-3,13-diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one
CID 24971429
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
PPAR|A modulator-1
CID 71075641

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (CID 71074872) is 2-[4-[[5-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is COc1cccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[[5-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is CDLJJRCMFYXSIQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H32N2O4/c1-21-23(3)36(20-24-12-14-25(15-13-24)29-10-5-6-11-30(29)34(38)39)32-17-16-27(19-31(21)32)33(37)35-22(2)26-8-7-9-28(18-26)40-4/h5-19,22H,20H2,1-4H3,(H,35,37)(H,38,39)/t22-/m0/s1.
What are the key properties of 2-[4-[[5-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 532.64 g/mol, XLogP of 7.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71074872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).