4-[2-[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]benzoic acid

C16H18N2O3 — CID 138042530

IUPAC4-[2-[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]benzoic acid
SMILESCc1cc(C(=O)NCCc2ccc(C(=O)O)cc2)c(C)[nH]1
InChIInChI=1S/C16H18N2O3/c1-10-9-14(11(2)18-10)15(19)17-8-7-12-3-5-13(6-4-12)16(20)21/h3-6,9,18H,7-8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyYTWMYEKFKOKDOW-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.30
Rot. Bonds5

About 4-[2-[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]benzoic acid

4-[2-[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]benzoic acid (PubChem CID 138042530) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-[2-[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]benzoic acid
PubChem CID138042530
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name4-[2-[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]benzoic acid
SMILESCc1cc(C(=O)NCCc2ccc(C(=O)O)cc2)c(C)[nH]1
InChIInChI=1S/C16H18N2O3/c1-10-9-14(11(2)18-10)15(19)17-8-7-12-3-5-13(6-4-12)16(20)21/h3-6,9,18H,7-8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyYTWMYEKFKOKDOW-UHFFFAOYSA-N
XLogP2.30
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-2,5-dimethyl-1H-pyrrole-3-carboxamide
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4-[2-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]benzoic acid (CID 138042530) is 4-[2-[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]benzoic acid is Cc1cc(C(=O)NCCc2ccc(C(=O)O)cc2)c(C)[nH]1.
What is the InChIKey of 4-[2-[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is YTWMYEKFKOKDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-10-9-14(11(2)18-10)15(19)17-8-7-12-3-5-13(6-4-12)16(20)21/h3-6,9,18H,7-8H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 4-[2-[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]benzoic acid?
4-[2-[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 286.33 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 138042530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).