2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

C33H28Cl2N2O3 — CID 71074888

IUPAC2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC(C)c3ccc(Cl)cc3Cl)cc12
InChIInChI=1S/C33H28Cl2N2O3/c1-19-21(3)37(18-22-8-10-23(11-9-22)27-6-4-5-7-28(27)33(39)40)31-15-12-24(16-29(19)31)32(38)36-20(2)26-14-13-25(34)17-30(26)35/h4-17,20H,18H2,1-3H3,(H,36,38)(H,39,40)
InChIKeyBUAUNSREZVSWFG-UHFFFAOYSA-N
MW571.50 g/mol
LogP8.47
Rot. Bonds7

About 2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71074888) has the molecular formula C33H28Cl2N2O3 and a molecular weight of 571.50 g/mol. Its IUPAC name is 2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71074888
Molecular FormulaC33H28Cl2N2O3
Molecular Weight571.50 g/mol
Exact Mass570.15
IUPAC Name2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC(C)c3ccc(Cl)cc3Cl)cc12
InChIInChI=1S/C33H28Cl2N2O3/c1-19-21(3)37(18-22-8-10-23(11-9-22)27-6-4-5-7-28(27)33(39)40)31-15-12-24(16-29(19)31)32(38)36-20(2)26-14-13-25(34)17-30(26)35/h4-17,20H,18H2,1-3H3,(H,36,38)(H,39,40)
InChIKeyBUAUNSREZVSWFG-UHFFFAOYSA-N
XLogP8.47
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.50
LogP ≤ 58.47
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

tert-butyl 2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 78008394
2-[4-[[5-[1-(2-ethylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074845
2-[4-[[5-[[(1S)-1-(2-cyanophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71109475
2-[4-[[5-[1-[2-chloro-5-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71075013
N-[(1S)-1-(4-chloro-2-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099318
N-[(1R)-1-(4-chloro-2-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099343
2-[4-[[2,3-dimethyl-5-[[(1S)-1-pyridin-2-ylethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 54579802
2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 71074997
2-[4-[[2,3-dimethyl-5-[1-(5-propan-2-yl-3-pyridinyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 78011156
2-[4-[[2,3-dimethyl-5-[[(1S)-1-(5-propan-2-yl-3-pyridinyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71109389
2-[4-[[5-[[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 53470376
1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 155557717

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (CID 71074888) is 2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC(C)c3ccc(Cl)cc3Cl)cc12.
What is the InChIKey of 2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is BUAUNSREZVSWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2N2O3/c1-19-21(3)37(18-22-8-10-23(11-9-22)27-6-4-5-7-28(27)33(39)40)31-15-12-24(16-29(19)31)32(38)36-20(2)26-14-13-25(34)17-30(26)35/h4-17,20H,18H2,1-3H3,(H,36,38)(H,39,40).
What are the key properties of 2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 571.50 g/mol, XLogP of 8.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71074888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).