4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid

C25H22Cl2N2O3 — CID 70903620

IUPAC4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1cc(Cl)cc2c1N(Cc1ccc(Cl)cc1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H22Cl2N2O3/c1-15(17-4-6-18(7-5-17)25(31)32)28-24(30)22-13-21(27)12-19-10-11-29(23(19)22)14-16-2-8-20(26)9-3-16/h2-9,12-13,15H,10-11,14H2,1H3,(H,28,30)(H,31,32)
InChIKeyJKMSQGSHNQOYPV-UHFFFAOYSA-N
MW469.37 g/mol
LogP5.75
Rot. Bonds6

About 4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid

4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 70903620) has the molecular formula C25H22Cl2N2O3 and a molecular weight of 469.37 g/mol. Its IUPAC name is 4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID70903620
Molecular FormulaC25H22Cl2N2O3
Molecular Weight469.37 g/mol
Exact Mass468.10
IUPAC Name4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1cc(Cl)cc2c1N(Cc1ccc(Cl)cc1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H22Cl2N2O3/c1-15(17-4-6-18(7-5-17)25(31)32)28-24(30)22-13-21(27)12-19-10-11-29(23(19)22)14-16-2-8-20(26)9-3-16/h2-9,12-13,15H,10-11,14H2,1H3,(H,28,30)(H,31,32)
InChIKeyJKMSQGSHNQOYPV-UHFFFAOYSA-N
XLogP5.75
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.37
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

4-[1-[[1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
CID 70903595
4-[[[1-[(4-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]methyl]benzoic acid
CID 143593194
N-[1-(4-tert-butylphenyl)ethyl]-4-(2,3-dihydroindol-1-ylmethyl)benzamide
CID 43886668
4-[1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
CID 70903619
4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306877
4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]indazole-7-carbonyl]amino]ethyl]benzoic acid
CID 58125332
4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-[1,3]dioxolo[4,5-e]indazole-5-carbonyl]amino]ethyl]benzoic acid
CID 176772991
4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]ethyl]benzoic acid
CID 176771143
4-[(2-oxopyrrolidin-1-yl)methyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 31735604
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 94012016
4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]pyrrolo[2,3-g][1,2]benzoxazole-5-carbonyl]amino]ethyl]benzoic acid
CID 176772759
(4-chlorophenyl)methanol;4-[1-(3-methylbutanoylamino)ethyl]benzoic acid
CID 156722088

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid (CID 70903620) is 4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid is CC(NC(=O)c1cc(Cl)cc2c1N(Cc1ccc(Cl)cc1)CC2)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is JKMSQGSHNQOYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O3/c1-15(17-4-6-18(7-5-17)25(31)32)28-24(30)22-13-21(27)12-19-10-11-29(23(19)22)14-16-2-8-20(26)9-3-16/h2-9,12-13,15H,10-11,14H2,1H3,(H,28,30)(H,31,32).
What are the key properties of 4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 469.37 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 70903620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).