4-[[[1-[(3-chlorophenyl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid

C29H22ClN3O3 — CID 176772981

IUPAC4-[[[1-[(3-chlorophenyl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(-c3ccccc3)cc3cnn(Cc4cccc(Cl)c4)c23)cc1
InChIInChI=1S/C29H22ClN3O3/c30-25-8-4-5-20(13-25)18-33-27-24(17-32-33)14-23(21-6-2-1-3-7-21)15-26(27)28(34)31-16-19-9-11-22(12-10-19)29(35)36/h1-15,17H,16,18H2,(H,31,34)(H,35,36)
InChIKeyVAPCQWPDIMRQIM-UHFFFAOYSA-N
MW495.97 g/mol
LogP6.03
Rot. Bonds7

About 4-[[[1-[(3-chlorophenyl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid

4-[[[1-[(3-chlorophenyl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 176772981) has the molecular formula C29H22ClN3O3 and a molecular weight of 495.97 g/mol. Its IUPAC name is 4-[[[1-[(3-chlorophenyl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-[(3-chlorophenyl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
PubChem CID176772981
Molecular FormulaC29H22ClN3O3
Molecular Weight495.97 g/mol
Exact Mass495.13
IUPAC Name4-[[[1-[(3-chlorophenyl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(-c3ccccc3)cc3cnn(Cc4cccc(Cl)c4)c23)cc1
InChIInChI=1S/C29H22ClN3O3/c30-25-8-4-5-20(13-25)18-33-27-24(17-32-33)14-23(21-6-2-1-3-7-21)15-26(27)28(34)31-16-19-9-11-22(12-10-19)29(35)36/h1-15,17H,16,18H2,(H,31,34)(H,35,36)
InChIKeyVAPCQWPDIMRQIM-UHFFFAOYSA-N
XLogP6.03
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.97
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772235
4-[[[1-[[4-(4-fluorophenyl)phenyl]methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 175932883
4-[[[5-(3-dimethylphosphorylphenyl)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176773245
4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 176773066
4-[[[1-[(3,5-dichlorophenyl)methyl]-5-(3-dimethylphosphorylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772393
4-[[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772875
4-[[[1-[(7-fluoronaphthalen-2-yl)methyl]-5-(3-fluorophenyl)indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772308
4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-2-ylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772850
4-[[[3-[(3-chlorophenyl)methyl]-6-(3,5-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176771640
4-[[[1-[(3-chlorophenyl)methyl]-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176773014
4-[(1S)-1-[[1-[(6-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772170
4-[[[3-[(6-fluoronaphthalen-2-yl)methyl]-6-phenylbenzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176771576

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[(3-chlorophenyl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-[(3-chlorophenyl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid (CID 176772981) is 4-[[[1-[(3-chlorophenyl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-[(3-chlorophenyl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-[(3-chlorophenyl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(-c3ccccc3)cc3cnn(Cc4cccc(Cl)c4)c23)cc1.
What is the InChIKey of 4-[[[1-[(3-chlorophenyl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid?
The InChIKey is VAPCQWPDIMRQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN3O3/c30-25-8-4-5-20(13-25)18-33-27-24(17-32-33)14-23(21-6-2-1-3-7-21)15-26(27)28(34)31-16-19-9-11-22(12-10-19)29(35)36/h1-15,17H,16,18H2,(H,31,34)(H,35,36).
What are the key properties of 4-[[[1-[(3-chlorophenyl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid?
4-[[[1-[(3-chlorophenyl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 495.97 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[(3-chlorophenyl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176772981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).