4-[1-[[6-[(4-chlorophenyl)methyl]pyrrolo[3,2-e][1,2]benzoxazole-5-carbonyl]amino]cyclopropyl]benzoic acid

C27H20ClN3O4 — CID 176773305

IUPAC4-[1-[[6-[(4-chlorophenyl)methyl]pyrrolo[3,2-e][1,2]benzoxazole-5-carbonyl]amino]cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(NC(=O)c3cc4oncc4c4ccn(Cc5ccc(Cl)cc5)c34)CC2)cc1
InChIInChI=1S/C27H20ClN3O4/c28-19-7-1-16(2-8-19)15-31-12-9-20-22-14-29-35-23(22)13-21(24(20)31)25(32)30-27(10-11-27)18-5-3-17(4-6-18)26(33)34/h1-9,12-14H,10-11,15H2,(H,30,32)(H,33,34)
InChIKeyKQLGBDJYIGOWLI-UHFFFAOYSA-N
MW485.93 g/mol
LogP5.60
Rot. Bonds6

About 4-[1-[[6-[(4-chlorophenyl)methyl]pyrrolo[3,2-e][1,2]benzoxazole-5-carbonyl]amino]cyclopropyl]benzoic acid

4-[1-[[6-[(4-chlorophenyl)methyl]pyrrolo[3,2-e][1,2]benzoxazole-5-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 176773305) has the molecular formula C27H20ClN3O4 and a molecular weight of 485.93 g/mol. Its IUPAC name is 4-[1-[[6-[(4-chlorophenyl)methyl]pyrrolo[3,2-e][1,2]benzoxazole-5-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[6-[(4-chlorophenyl)methyl]pyrrolo[3,2-e][1,2]benzoxazole-5-carbonyl]amino]cyclopropyl]benzoic acid
PubChem CID176773305
Molecular FormulaC27H20ClN3O4
Molecular Weight485.93 g/mol
Exact Mass485.11
IUPAC Name4-[1-[[6-[(4-chlorophenyl)methyl]pyrrolo[3,2-e][1,2]benzoxazole-5-carbonyl]amino]cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(NC(=O)c3cc4oncc4c4ccn(Cc5ccc(Cl)cc5)c34)CC2)cc1
InChIInChI=1S/C27H20ClN3O4/c28-19-7-1-16(2-8-19)15-31-12-9-20-22-14-29-35-23(22)13-21(24(20)31)25(32)30-27(10-11-27)18-5-3-17(4-6-18)26(33)34/h1-9,12-14H,10-11,15H2,(H,30,32)(H,33,34)
InChIKeyKQLGBDJYIGOWLI-UHFFFAOYSA-N
XLogP5.60
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.93
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[1-[[6-[(4-chlorophenyl)methyl]pyrrolo[3,2-e][1,2]benzoxazole-5-carbonyl]amino]cyclopropyl]benzoic acid with MolForge

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Related Compounds

4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrrolo[2,3-g]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid
CID 176772660
4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]pyrrolo[2,3-g][1,2]benzoxazole-5-carbonyl]amino]ethyl]benzoic acid
CID 176772759
4-[1-[[1-[(3-chlorophenyl)methyl]-5-pyridin-3-ylindole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176772247
4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid
CID 176771791
4-[1-[[4-anilino-1-[(6-chloroquinolin-2-yl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176772417
N-ethylethanamine;4-[1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 25003432
4-[1-[[5-(4-methylpiperazin-1-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176771760
4-[1-[[5-(3-dimethylphosphorylphenyl)-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176771774
4-[1-[[5-(3,5-difluorophenyl)-1-[(3-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176773247
4-[1-[[5-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 175932810
4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid
CID 44626390
4-[1-[[5-(3-methylsulfonylphenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176771456

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[6-[(4-chlorophenyl)methyl]pyrrolo[3,2-e][1,2]benzoxazole-5-carbonyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[6-[(4-chlorophenyl)methyl]pyrrolo[3,2-e][1,2]benzoxazole-5-carbonyl]amino]cyclopropyl]benzoic acid (CID 176773305) is 4-[1-[[6-[(4-chlorophenyl)methyl]pyrrolo[3,2-e][1,2]benzoxazole-5-carbonyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[[6-[(4-chlorophenyl)methyl]pyrrolo[3,2-e][1,2]benzoxazole-5-carbonyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[6-[(4-chlorophenyl)methyl]pyrrolo[3,2-e][1,2]benzoxazole-5-carbonyl]amino]cyclopropyl]benzoic acid is O=C(O)c1ccc(C2(NC(=O)c3cc4oncc4c4ccn(Cc5ccc(Cl)cc5)c34)CC2)cc1.
What is the InChIKey of 4-[1-[[6-[(4-chlorophenyl)methyl]pyrrolo[3,2-e][1,2]benzoxazole-5-carbonyl]amino]cyclopropyl]benzoic acid?
The InChIKey is KQLGBDJYIGOWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O4/c28-19-7-1-16(2-8-19)15-31-12-9-20-22-14-29-35-23(22)13-21(24(20)31)25(32)30-27(10-11-27)18-5-3-17(4-6-18)26(33)34/h1-9,12-14H,10-11,15H2,(H,30,32)(H,33,34).
What are the key properties of 4-[1-[[6-[(4-chlorophenyl)methyl]pyrrolo[3,2-e][1,2]benzoxazole-5-carbonyl]amino]cyclopropyl]benzoic acid?
4-[1-[[6-[(4-chlorophenyl)methyl]pyrrolo[3,2-e][1,2]benzoxazole-5-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 485.93 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[6-[(4-chlorophenyl)methyl]pyrrolo[3,2-e][1,2]benzoxazole-5-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 176773305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).