3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid

C29H24Cl2N4O3 — CID 135972943

IUPAC3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESC[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1cc2ccccc2[nH]1
InChIInChI=1S/C29H24Cl2N4O3/c1-17(18-6-8-19(9-7-18)29(38)32-11-10-28(36)37)35-27(26-14-20-4-2-3-5-24(20)33-26)16-25(34-35)21-12-22(30)15-23(31)13-21/h2-9,12-17,33H,10-11H2,1H3,(H,32,38)(H,36,37)/t17-/m0/s1
InChIKeyNXXJQARIRKFOSS-KRWDZBQOSA-N
MW547.44 g/mol
LogP6.82
Rot. Bonds8

About 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 135972943) has the molecular formula C29H24Cl2N4O3 and a molecular weight of 547.44 g/mol. Its IUPAC name is 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
PubChem CID135972943
Molecular FormulaC29H24Cl2N4O3
Molecular Weight547.44 g/mol
Exact Mass546.12
IUPAC Name3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESC[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1cc2ccccc2[nH]1
InChIInChI=1S/C29H24Cl2N4O3/c1-17(18-6-8-19(9-7-18)29(38)32-11-10-28(36)37)35-27(26-14-20-4-2-3-5-24(20)33-26)16-25(34-35)21-12-22(30)15-23(31)13-21/h2-9,12-17,33H,10-11H2,1H3,(H,32,38)(H,36,37)/t17-/m0/s1
InChIKeyNXXJQARIRKFOSS-KRWDZBQOSA-N
XLogP6.82
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.44
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 135972937
3-[[4-[(1S)-1-[5-(6-chloronaphthalen-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 11527207
3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-phenylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 141465320
3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 11614281
3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-3H-indol-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 11606918
3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 11707264
3-[[4-[[3-(3,5-dichlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 58626801
3-[[5-[1-[3-(3,5-dichlorophenyl)-5-(6-methylnaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophene-2-carbonyl]amino]propanoic acid
CID 68899917
3-[[4-[[3-(3-chloro-5-methylphenyl)-5-(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 142930209
N-[2-[(4-chlorobenzoyl)amino]ethyl]-1H-indole-2-carboxamide
CID 34999950
3-[[4-[(1R)-1-[4-(3,5-dichlorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-2-methylpropyl]benzoyl]amino]propanoic acid
CID 56602934
3-[[4-[1-[3-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7-methoxyquinolin-3-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(6-methoxyquinolin-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,4-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 161106392

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (CID 135972943) is 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid is C[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1cc2ccccc2[nH]1.
What is the InChIKey of 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is NXXJQARIRKFOSS-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H24Cl2N4O3/c1-17(18-6-8-19(9-7-18)29(38)32-11-10-28(36)37)35-27(26-14-20-4-2-3-5-24(20)33-26)16-25(34-35)21-12-22(30)15-23(31)13-21/h2-9,12-17,33H,10-11H2,1H3,(H,32,38)(H,36,37)/t17-/m0/s1.
What are the key properties of 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 547.44 g/mol, XLogP of 6.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 135972943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).