4-[1-[[4-anilino-1-[(6-chloroquinolin-2-yl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid

C35H27ClN4O3 — CID 176772417

IUPAC4-[1-[[4-anilino-1-[(6-chloroquinolin-2-yl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(NC(=O)c3ccc(Nc4ccccc4)c4ccn(Cc5ccc6cc(Cl)ccc6n5)c34)CC2)cc1
InChIInChI=1S/C35H27ClN4O3/c36-25-11-14-30-23(20-25)8-12-27(38-30)21-40-19-16-28-31(37-26-4-2-1-3-5-26)15-13-29(32(28)40)33(41)39-35(17-18-35)24-9-6-22(7-10-24)34(42)43/h1-16,19-20,37H,17-18,21H2,(H,39,41)(H,42,43)
InChIKeyRQOQNJDHUCHCGI-UHFFFAOYSA-N
MW587.08 g/mol
LogP7.75
Rot. Bonds8

About 4-[1-[[4-anilino-1-[(6-chloroquinolin-2-yl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid

4-[1-[[4-anilino-1-[(6-chloroquinolin-2-yl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 176772417) has the molecular formula C35H27ClN4O3 and a molecular weight of 587.08 g/mol. Its IUPAC name is 4-[1-[[4-anilino-1-[(6-chloroquinolin-2-yl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[4-anilino-1-[(6-chloroquinolin-2-yl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
PubChem CID176772417
Molecular FormulaC35H27ClN4O3
Molecular Weight587.08 g/mol
Exact Mass586.18
IUPAC Name4-[1-[[4-anilino-1-[(6-chloroquinolin-2-yl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(NC(=O)c3ccc(Nc4ccccc4)c4ccn(Cc5ccc6cc(Cl)ccc6n5)c34)CC2)cc1
InChIInChI=1S/C35H27ClN4O3/c36-25-11-14-30-23(20-25)8-12-27(38-30)21-40-19-16-28-31(37-26-4-2-1-3-5-26)15-13-29(32(28)40)33(41)39-35(17-18-35)24-9-6-22(7-10-24)34(42)43/h1-16,19-20,37H,17-18,21H2,(H,39,41)(H,42,43)
InChIKeyRQOQNJDHUCHCGI-UHFFFAOYSA-N
XLogP7.75
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.08
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[1-[[4-anilino-1-[(6-chloroquinolin-2-yl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid with MolForge

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Related Compounds

4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-4-(4-fluoroanilino)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176771500
4-[(1S)-1-[[4-anilino-1-[(7-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772859
4-[1-[[1-(quinolin-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176773076
4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrrolo[2,3-g]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid
CID 176772660
4-[1-[[6-[(4-chlorophenyl)methyl]pyrrolo[3,2-e][1,2]benzoxazole-5-carbonyl]amino]cyclopropyl]benzoic acid
CID 176773305
4-[1-[[1-[(3-chlorophenyl)methyl]-5-pyridin-3-ylindole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176772247
4-[1-[[5-(3,5-difluorophenyl)-1-[(3-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176773247
4-[1-[[5-(3-dimethylphosphorylphenyl)-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176771774
3-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 155020007
4-[1-[[5-(3-methylsulfonylphenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176771456
4-[1-[[5-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 175932810
4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid
CID 176771791

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-anilino-1-[(6-chloroquinolin-2-yl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[4-anilino-1-[(6-chloroquinolin-2-yl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid (CID 176772417) is 4-[1-[[4-anilino-1-[(6-chloroquinolin-2-yl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[[4-anilino-1-[(6-chloroquinolin-2-yl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[4-anilino-1-[(6-chloroquinolin-2-yl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid is O=C(O)c1ccc(C2(NC(=O)c3ccc(Nc4ccccc4)c4ccn(Cc5ccc6cc(Cl)ccc6n5)c34)CC2)cc1.
What is the InChIKey of 4-[1-[[4-anilino-1-[(6-chloroquinolin-2-yl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid?
The InChIKey is RQOQNJDHUCHCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27ClN4O3/c36-25-11-14-30-23(20-25)8-12-27(38-30)21-40-19-16-28-31(37-26-4-2-1-3-5-26)15-13-29(32(28)40)33(41)39-35(17-18-35)24-9-6-22(7-10-24)34(42)43/h1-16,19-20,37H,17-18,21H2,(H,39,41)(H,42,43).
What are the key properties of 4-[1-[[4-anilino-1-[(6-chloroquinolin-2-yl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid?
4-[1-[[4-anilino-1-[(6-chloroquinolin-2-yl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 587.08 g/mol, XLogP of 7.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-anilino-1-[(6-chloroquinolin-2-yl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 176772417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).