4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethylbenzoic acid

C15H15ClN2O3 — CID 166349980

IUPAC4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethylbenzoic acid
SMILESCCc1cc(C(=O)O)ccc1NC(=O)c1cc(Cl)cn1C
InChIInChI=1S/C15H15ClN2O3/c1-3-9-6-10(15(20)21)4-5-12(9)17-14(19)13-7-11(16)8-18(13)2/h4-8H,3H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyYNNQKFMGABWEQT-UHFFFAOYSA-N
MW306.75 g/mol
LogP3.19
Rot. Bonds4

About 4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethylbenzoic acid

4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethylbenzoic acid (PubChem CID 166349980) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethylbenzoic acid.

Molecular Properties

Compound Name4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethylbenzoic acid
PubChem CID166349980
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethylbenzoic acid
SMILESCCc1cc(C(=O)O)ccc1NC(=O)c1cc(Cl)cn1C
InChIInChI=1S/C15H15ClN2O3/c1-3-9-6-10(15(20)21)4-5-12(9)17-14(19)13-7-11(16)8-18(13)2/h4-8H,3H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyYNNQKFMGABWEQT-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]benzoic acid
CID 28740773
N-[2-(aminomethyl)phenyl]-4-chloro-1-methylpyrrole-2-carboxamide
CID 64884680
4-bromo-N-(4-bromo-2-ethylphenyl)-1-methylpyrrole-2-carboxamide
CID 81003777
N-(4-bromo-2-ethylphenyl)-4-chloro-1-propylpyrrole-2-carboxamide
CID 81288414
N-(4-anilinophenyl)-4-chloro-1-methylpyrrole-2-carboxamide
CID 47015100
4-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-hydroxybenzoic acid
CID 60826732
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-4-chloro-1-methylpyrrole-2-carboxamide
CID 60804116
N-(4-bromo-2-ethylphenyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 80999065
N-(3-bromo-4-iodophenyl)-4-chloro-1-methylpyrrole-2-carboxamide
CID 114262157
3-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]pyrazine-2-carboxylic acid
CID 63262147
4-chloro-3-ethylbenzoic acid
CID 21412279
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-1-methylpyrrole-2-carboxamide
CID 43500997

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethylbenzoic acid?
The IUPAC name of 4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethylbenzoic acid (CID 166349980) is 4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethylbenzoic acid.
What is the SMILES notation for 4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethylbenzoic acid?
The canonical SMILES for 4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethylbenzoic acid is CCc1cc(C(=O)O)ccc1NC(=O)c1cc(Cl)cn1C.
What is the InChIKey of 4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethylbenzoic acid?
The InChIKey is YNNQKFMGABWEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-3-9-6-10(15(20)21)4-5-12(9)17-14(19)13-7-11(16)8-18(13)2/h4-8H,3H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethylbenzoic acid?
4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethylbenzoic acid has a molecular weight of 306.75 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethylbenzoic acid is sourced from PubChem (CID 166349980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).