3-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)amino]benzoic acid

C15H15ClN2O3 — CID 43640030

IUPAC3-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)amino]benzoic acid
SMILESCC(C)n1cc(Cl)cc1C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C15H15ClN2O3/c1-9(2)18-8-11(16)7-13(18)14(19)17-12-5-3-4-10(6-12)15(20)21/h3-9H,1-2H3,(H,17,19)(H,20,21)
InChIKeyKTSCFPKPUOMBCZ-UHFFFAOYSA-N
MW306.75 g/mol
LogP3.67
Rot. Bonds4

About 3-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)amino]benzoic acid

3-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)amino]benzoic acid (PubChem CID 43640030) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 3-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)amino]benzoic acid
PubChem CID43640030
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name3-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)amino]benzoic acid
SMILESCC(C)n1cc(Cl)cc1C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C15H15ClN2O3/c1-9(2)18-8-11(16)7-13(18)14(19)17-12-5-3-4-10(6-12)15(20)21/h3-9H,1-2H3,(H,17,19)(H,20,21)
InChIKeyKTSCFPKPUOMBCZ-UHFFFAOYSA-N
XLogP3.67
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[3-(hydroxymethyl)phenyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 61000804
3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]benzoic acid
CID 43350862
3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid
CID 103510399
3-[(2,6-dichloropyridine-4-carbonyl)amino]benzoic acid
CID 60657143
3-[(6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl)amino]benzoic acid
CID 39164223
4-amino-N-(3-iodophenyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43643244
4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]benzoic acid
CID 28740773
3-[(2-chlorobenzoyl)amino]benzoic acid;hydrochloride
CID 67246588
3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 28741856
4-bromo-N-(3,5-dichlorophenyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43640867
4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-propan-2-ylpyrrole-2-carboxamide
CID 107845959
N-(3-bromophenyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43639199

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)amino]benzoic acid?
The IUPAC name of 3-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)amino]benzoic acid (CID 43640030) is 3-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)amino]benzoic acid is CC(C)n1cc(Cl)cc1C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)amino]benzoic acid?
The InChIKey is KTSCFPKPUOMBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-9(2)18-8-11(16)7-13(18)14(19)17-12-5-3-4-10(6-12)15(20)21/h3-9H,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 3-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)amino]benzoic acid?
3-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)amino]benzoic acid has a molecular weight of 306.75 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 43640030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).