4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]indazole-7-carbonyl]amino]ethyl]benzoic acid

C24H20ClN3O3 — CID 58125332

IUPAC4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]indazole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cccc2cnn(Cc3ccc(Cl)cc3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H20ClN3O3/c1-15(17-7-9-18(10-8-17)24(30)31)27-23(29)21-4-2-3-19-13-26-28(22(19)21)14-16-5-11-20(25)12-6-16/h2-13,15H,14H2,1H3,(H,27,29)(H,30,31)/t15-/m0/s1
InChIKeyGVKABTUDSOQFMV-HNNXBMFYSA-N
MW433.90 g/mol
LogP4.93
Rot. Bonds6

About 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]indazole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]indazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 58125332) has the molecular formula C24H20ClN3O3 and a molecular weight of 433.90 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]indazole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]indazole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID58125332
Molecular FormulaC24H20ClN3O3
Molecular Weight433.90 g/mol
Exact Mass433.12
IUPAC Name4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]indazole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cccc2cnn(Cc3ccc(Cl)cc3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H20ClN3O3/c1-15(17-7-9-18(10-8-17)24(30)31)27-23(29)21-4-2-3-19-13-26-28(22(19)21)14-16-5-11-20(25)12-6-16/h2-13,15H,14H2,1H3,(H,27,29)(H,30,31)/t15-/m0/s1
InChIKeyGVKABTUDSOQFMV-HNNXBMFYSA-N
XLogP4.93
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]ethyl]benzoic acid
CID 176771143
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-[[1-[(6-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772170
4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]indazole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772577
4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-(1,2,5-oxadiazol-3-yl)indazole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772489
1-[(4-chlorophenyl)methyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]indazole-6-carboxamide
CID 95073114
1-[(4-chlorophenyl)methyl]-N-[1-(4-fluorophenyl)ethyl]indazole-6-carboxamide
CID 53084611
4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306765
4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]pyrrolo[2,3-g][1,2]benzoxazole-5-carbonyl]amino]ethyl]benzoic acid
CID 176772759
4-[(1S)-1-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 166297218
4-[1-[[3-[2-(4-chlorophenyl)ethyl]-2,5-dimethylimidazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175276049
1-[(4-fluorophenyl)methyl]-N-[(1S)-1-phenylethyl]indazole-6-carboxamide
CID 95073144

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]indazole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]indazole-7-carbonyl]amino]ethyl]benzoic acid (CID 58125332) is 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]indazole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]indazole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]indazole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cccc2cnn(Cc3ccc(Cl)cc3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]indazole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is GVKABTUDSOQFMV-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H20ClN3O3/c1-15(17-7-9-18(10-8-17)24(30)31)27-23(29)21-4-2-3-19-13-26-28(22(19)21)14-16-5-11-20(25)12-6-16/h2-13,15H,14H2,1H3,(H,27,29)(H,30,31)/t15-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]indazole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]indazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 433.90 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]indazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 58125332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).