4-[[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]methyl]benzoic acid

C25H21ClN2O4 — CID 58306903

IUPAC4-[[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]methyl]benzoic acid
SMILESCOc1cc(C(=O)NCc2ccc(C(=O)O)cc2)c2c(ccn2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C25H21ClN2O4/c1-32-21-12-19-10-11-28(15-17-4-8-20(26)9-5-17)23(19)22(13-21)24(29)27-14-16-2-6-18(7-3-16)25(30)31/h2-13H,14-15H2,1H3,(H,27,29)(H,30,31)
InChIKeyICRWAUSYBHLFBH-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.98
Rot. Bonds7

About 4-[[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]methyl]benzoic acid

4-[[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 58306903) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is 4-[[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]methyl]benzoic acid
PubChem CID58306903
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name4-[[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]methyl]benzoic acid
SMILESCOc1cc(C(=O)NCc2ccc(C(=O)O)cc2)c2c(ccn2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C25H21ClN2O4/c1-32-21-12-19-10-11-28(15-17-4-8-20(26)9-5-17)23(19)22(13-21)24(29)27-14-16-2-6-18(7-3-16)25(30)31/h2-13H,14-15H2,1H3,(H,27,29)(H,30,31)
InChIKeyICRWAUSYBHLFBH-UHFFFAOYSA-N
XLogP4.98
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306877
N-[(4-chlorophenyl)methyl]-3,5-dimethoxybenzamide
CID 1335598
4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-oxopyrrolo[1,2-c]pyrimidin-2-yl]methyl]benzoic acid
CID 22609977
4-[[[1-[(3-chlorophenyl)methyl]-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176773014
4-[[[5-(3-dimethylphosphorylphenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid
CID 176771923
4-[[[5-(3-dimethylphosphorylphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176772063
1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid
CID 63748947
2,4-dichloro-N-[(4-methoxyphenyl)methyl]benzamide
CID 779696
4-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 63879545
1-[(4-chlorophenyl)methyl]indole-5-carboxylic acid
CID 63748052
4-[[[5-(3-dimethylphosphorylphenyl)-1-[(6-phenyl-3-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176772037
methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoate
CID 58306581

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]methyl]benzoic acid (CID 58306903) is 4-[[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]methyl]benzoic acid is COc1cc(C(=O)NCc2ccc(C(=O)O)cc2)c2c(ccn2Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 4-[[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]methyl]benzoic acid?
The InChIKey is ICRWAUSYBHLFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-32-21-12-19-10-11-28(15-17-4-8-20(26)9-5-17)23(19)22(13-21)24(29)27-14-16-2-6-18(7-3-16)25(30)31/h2-13H,14-15H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 4-[[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]methyl]benzoic acid?
4-[[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 448.91 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 58306903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).