4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-[1,3]dioxolo[4,5-e]indazole-5-carbonyl]amino]ethyl]benzoic acid

C25H20ClN3O5 — CID 176772991

IUPAC4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-[1,3]dioxolo[4,5-e]indazole-5-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc2c(c3cnn(Cc4ccc(Cl)cc4)c13)OCO2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H20ClN3O5/c1-14(16-4-6-17(7-5-16)25(31)32)28-24(30)19-10-21-23(34-13-33-21)20-11-27-29(22(19)20)12-15-2-8-18(26)9-3-15/h2-11,14H,12-13H2,1H3,(H,28,30)(H,31,32)/t14-/m0/s1
InChIKeyHWSPMOLKFJFDOV-AWEZNQCLSA-N
MW477.90 g/mol
LogP4.66
Rot. Bonds6

About 4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-[1,3]dioxolo[4,5-e]indazole-5-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-[1,3]dioxolo[4,5-e]indazole-5-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176772991) has the molecular formula C25H20ClN3O5 and a molecular weight of 477.90 g/mol. Its IUPAC name is 4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-[1,3]dioxolo[4,5-e]indazole-5-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-[1,3]dioxolo[4,5-e]indazole-5-carbonyl]amino]ethyl]benzoic acid
PubChem CID176772991
Molecular FormulaC25H20ClN3O5
Molecular Weight477.90 g/mol
Exact Mass477.11
IUPAC Name4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-[1,3]dioxolo[4,5-e]indazole-5-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc2c(c3cnn(Cc4ccc(Cl)cc4)c13)OCO2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H20ClN3O5/c1-14(16-4-6-17(7-5-16)25(31)32)28-24(30)19-10-21-23(34-13-33-21)20-11-27-29(22(19)20)12-15-2-8-18(26)9-3-15/h2-11,14H,12-13H2,1H3,(H,28,30)(H,31,32)/t14-/m0/s1
InChIKeyHWSPMOLKFJFDOV-AWEZNQCLSA-N
XLogP4.66
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.90
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-[1,3]dioxolo[4,5-e]indazole-5-carbonyl]amino]ethyl]benzoic acid with MolForge

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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-[[1-[(4-chlorophenyl)methyl]indazole-7-carbonyl]amino]ethyl]benzoic acid
CID 58125332
4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]pyrrolo[2,3-g][1,2]benzoxazole-5-carbonyl]amino]ethyl]benzoic acid
CID 176772759
1-[(4-chlorophenyl)methyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]indazole-6-carboxamide
CID 95073114
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-5-ethylpyrazole-4-carboxamide
CID 78873469
1-[(4-chlorophenyl)methyl]-N-[1-(4-fluorophenyl)ethyl]indazole-6-carboxamide
CID 53084611
4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
CID 70903620
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-(1,2,5-oxadiazol-3-yl)indazole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772489
4-[(1S)-1-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 166297218
4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]indazole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772577
4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306877

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-[1,3]dioxolo[4,5-e]indazole-5-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-[1,3]dioxolo[4,5-e]indazole-5-carbonyl]amino]ethyl]benzoic acid (CID 176772991) is 4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-[1,3]dioxolo[4,5-e]indazole-5-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-[1,3]dioxolo[4,5-e]indazole-5-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-[1,3]dioxolo[4,5-e]indazole-5-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc2c(c3cnn(Cc4ccc(Cl)cc4)c13)OCO2)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-[1,3]dioxolo[4,5-e]indazole-5-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is HWSPMOLKFJFDOV-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H20ClN3O5/c1-14(16-4-6-17(7-5-16)25(31)32)28-24(30)19-10-21-23(34-13-33-21)20-11-27-29(22(19)20)12-15-2-8-18(26)9-3-15/h2-11,14H,12-13H2,1H3,(H,28,30)(H,31,32)/t14-/m0/s1.
What are the key properties of 4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-[1,3]dioxolo[4,5-e]indazole-5-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-[1,3]dioxolo[4,5-e]indazole-5-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 477.90 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-[1,3]dioxolo[4,5-e]indazole-5-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176772991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).