N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide

C14H13ClN2O3 — CID 18143595

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide
SMILESCC(NC(=O)c1cc(Cl)c[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H13ClN2O3/c1-8(17-14(18)11-5-10(15)6-16-11)9-2-3-12-13(4-9)20-7-19-12/h2-6,8,16H,7H2,1H3,(H,17,18)
InChIKeyLCAZGVNKJGCPCF-UHFFFAOYSA-N
MW292.72 g/mol
LogP2.89
Rot. Bonds3

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide (PubChem CID 18143595) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide
PubChem CID18143595
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide
SMILESCC(NC(=O)c1cc(Cl)c[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H13ClN2O3/c1-8(17-14(18)11-5-10(15)6-16-11)9-2-3-12-13(4-9)20-7-19-12/h2-6,8,16H,7H2,1H3,(H,17,18)
InChIKeyLCAZGVNKJGCPCF-UHFFFAOYSA-N
XLogP2.89
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 18143608
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chlorofuran-3-carboxamide
CID 106685734
(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)-3-methylbutanamide
CID 35067201
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 18143629
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide
CID 47119098
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 35071968
(2R)-2-amino-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]propanamide
CID 93043833
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-methylthiophene-2-carboxamide
CID 843900
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide
CID 56725272
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 16540605
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 39995974

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide (CID 18143595) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide is CC(NC(=O)c1cc(Cl)c[nH]1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide?
The InChIKey is LCAZGVNKJGCPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c1-8(17-14(18)11-5-10(15)6-16-11)9-2-3-12-13(4-9)20-7-19-12/h2-6,8,16H,7H2,1H3,(H,17,18).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide has a molecular weight of 292.72 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 18143595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).