2-[(4-chloro-1-propylpyrrole-2-carbonyl)-prop-2-ynylamino]acetic acid

C13H15ClN2O3 — CID 79273647

IUPAC2-[(4-chloro-1-propylpyrrole-2-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1cc(Cl)cn1CCC
InChIInChI=1S/C13H15ClN2O3/c1-3-5-15-8-10(14)7-11(15)13(19)16(6-4-2)9-12(17)18/h2,7-8H,3,5-6,9H2,1H3,(H,17,18)
InChIKeyPQQRJTLMWHSXNM-UHFFFAOYSA-N
MW282.73 g/mol
LogP1.71
Rot. Bonds6

About 2-[(4-chloro-1-propylpyrrole-2-carbonyl)-prop-2-ynylamino]acetic acid

2-[(4-chloro-1-propylpyrrole-2-carbonyl)-prop-2-ynylamino]acetic acid (PubChem CID 79273647) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 2-[(4-chloro-1-propylpyrrole-2-carbonyl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-chloro-1-propylpyrrole-2-carbonyl)-prop-2-ynylamino]acetic acid
PubChem CID79273647
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name2-[(4-chloro-1-propylpyrrole-2-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1cc(Cl)cn1CCC
InChIInChI=1S/C13H15ClN2O3/c1-3-5-15-8-10(14)7-11(15)13(19)16(6-4-2)9-12(17)18/h2,7-8H,3,5-6,9H2,1H3,(H,17,18)
InChIKeyPQQRJTLMWHSXNM-UHFFFAOYSA-N
XLogP1.71
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chloro-1-ethylpyrrole-2-carbonyl)-propylamino]acetic acid
CID 61009084
3-[(4-chloro-1-propylpyrrole-2-carbonyl)-methylamino]propanoic acid
CID 60989894
3-[(4-chloro-1-propylpyrrole-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 60832442
2-[(3-ethyl-1-methylpyrazole-4-carbonyl)-prop-2-ynylamino]acetic acid
CID 102810254
4-chloro-N-hex-5-ynyl-1-propylpyrrole-2-carboxamide
CID 106209755
methyl 3-[(4-chloro-1-propylpyrrole-2-carbonyl)-ethylamino]propanoate
CID 61010166
4-chloro-N-(2-hydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 43639804
2-[(3,5-dibromobenzoyl)-prop-2-ynylamino]acetic acid
CID 107971562
4-chloro-N-(2-hydroxyethyl)-1-propylpyrrole-2-carboxamide
CID 43639802
2-[carboxymethyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]acetic acid
CID 63650833
2-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]pentanedioic acid
CID 60832159
2-[[(4-chloro-1-propylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 65220024

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1-propylpyrrole-2-carbonyl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(4-chloro-1-propylpyrrole-2-carbonyl)-prop-2-ynylamino]acetic acid (CID 79273647) is 2-[(4-chloro-1-propylpyrrole-2-carbonyl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(4-chloro-1-propylpyrrole-2-carbonyl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(4-chloro-1-propylpyrrole-2-carbonyl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)c1cc(Cl)cn1CCC.
What is the InChIKey of 2-[(4-chloro-1-propylpyrrole-2-carbonyl)-prop-2-ynylamino]acetic acid?
The InChIKey is PQQRJTLMWHSXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-3-5-15-8-10(14)7-11(15)13(19)16(6-4-2)9-12(17)18/h2,7-8H,3,5-6,9H2,1H3,(H,17,18).
What are the key properties of 2-[(4-chloro-1-propylpyrrole-2-carbonyl)-prop-2-ynylamino]acetic acid?
2-[(4-chloro-1-propylpyrrole-2-carbonyl)-prop-2-ynylamino]acetic acid has a molecular weight of 282.73 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1-propylpyrrole-2-carbonyl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79273647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).