4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate

C44H48N6O8 — CID 159343357

IUPAC4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate
SMILESCC(=O)N(Cc1c[nH]c(C(=O)O)c1)c1ccccc1.CCOC(=O)c1cc(CN(C(C)=O)c2ccccc2)c[nH]1.CCOC(=O)c1cc(CNc2ccccc2)c[nH]1
InChIInChI=1S/C16H18N2O3.C14H14N2O3.C14H16N2O2/c1-3-21-16(20)15-9-13(10-17-15)11-18(12(2)19)14-7-5-4-6-8-14;1-10(17)16(12-5-3-2-4-6-12)9-11-7-13(14(18)19)15-8-11;1-2-18-14(17)13-8-11(10-16-13)9-15-12-6-4-3-5-7-12/h4-10,17H,3,11H2,1-2H3;2-8,15H,9H2,1H3,(H,18,19);3-8,10,15-16H,2,9H2,1H3
InChIKeyLGKGIQWNIPGFAX-UHFFFAOYSA-N
MW788.90 g/mol
LogP7.81
Rot. Bonds14

About 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate

4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate (PubChem CID 159343357) has the molecular formula C44H48N6O8 and a molecular weight of 788.90 g/mol. Its IUPAC name is 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate
PubChem CID159343357
Molecular FormulaC44H48N6O8
Molecular Weight788.90 g/mol
Exact Mass788.35
IUPAC Name4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate
SMILESCC(=O)N(Cc1c[nH]c(C(=O)O)c1)c1ccccc1.CCOC(=O)c1cc(CN(C(C)=O)c2ccccc2)c[nH]1.CCOC(=O)c1cc(CNc2ccccc2)c[nH]1
InChIInChI=1S/C16H18N2O3.C14H14N2O3.C14H16N2O2/c1-3-21-16(20)15-9-13(10-17-15)11-18(12(2)19)14-7-5-4-6-8-14;1-10(17)16(12-5-3-2-4-6-12)9-11-7-13(14(18)19)15-8-11;1-2-18-14(17)13-8-11(10-16-13)9-15-12-6-4-3-5-7-12/h4-10,17H,3,11H2,1-2H3;2-8,15H,9H2,1H3,(H,18,19);3-8,10,15-16H,2,9H2,1H3
InChIKeyLGKGIQWNIPGFAX-UHFFFAOYSA-N
XLogP7.81
TPSA189.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.90
LogP ≤ 57.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

2-[bis[2-(1H-pyrrole-2-carbonyloxy)ethyl]amino]ethyl 1H-pyrrole-2-carboxylate
CID 101414738
zinc;ethyl 5-[(Z)-phenyl-[(5E)-5-pyrrol-1-ium-2-ylidenepyrrol-1-id-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate;ethyl 5-[(Z)-phenyl-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate
CID 139141979
methyl 4-[[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]methyl]-1H-pyrrole-2-carboxylate
CID 84593968
methyl 4-[[[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]methyl]-1H-pyrrole-2-carboxylate
CID 97159506
methyl 4-[[[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]methyl]-1H-pyrrole-2-carboxylate
CID 97159507
[4-[2-[[2-[3-(methylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]phenyl]methyl 4-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 20614366
[4-[2-[[2-[[4-[2-(Ethylamino)-2-oxoethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]phenyl]methyl 4-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 20614374
benzyl 1-[[3,4-diethyl-5-[[4-(3-hydroxypropyl)-3-methyl-2-phenylmethoxycarbonylpyrrol-1-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-hydroxypropyl)-3-methylpyrrole-2-carboxylate
CID 57182919
4-Phenylaminomethyl-1H-pyrrole-2-carboxylic acid ethyl ester
CID 57435162
4-[(Acetylphenylamino)-methyl]-1h-pyrrole-2-carboxylic acid
CID 57435163
4-[(Acetylphenylamino)-methyl]-1H-pyrrole-2-carboxylic acid ethyl ester
CID 57435164
Benzyl 1-methyl-4-[[1-methyl-5-[(1-methyl-5-phenylmethoxycarbonylpyrrol-3-yl)carbamoyl]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 58945282

Frequently Asked Questions

What is the IUPAC name of 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate (CID 159343357) is 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate is CC(=O)N(Cc1c[nH]c(C(=O)O)c1)c1ccccc1.CCOC(=O)c1cc(CN(C(C)=O)c2ccccc2)c[nH]1.CCOC(=O)c1cc(CNc2ccccc2)c[nH]1.
What is the InChIKey of 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate?
The InChIKey is LGKGIQWNIPGFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3.C14H14N2O3.C14H16N2O2/c1-3-21-16(20)15-9-13(10-17-15)11-18(12(2)19)14-7-5-4-6-8-14;1-10(17)16(12-5-3-2-4-6-12)9-11-7-13(14(18)19)15-8-11;1-2-18-14(17)13-8-11(10-16-13)9-15-12-6-4-3-5-7-12/h4-10,17H,3,11H2,1-2H3;2-8,15H,9H2,1H3,(H,18,19);3-8,10,15-16H,2,9H2,1H3.
What are the key properties of 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate?
4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate has a molecular weight of 788.90 g/mol, XLogP of 7.81, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 159343357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).