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

C45H50Cl2N6O8 — CID 159862104

IUPAC4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;dichloromethane;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.ClCCl
InChIInChI=1S/C16H18N2O3.C14H14N2O3.C14H16N2O2.CH2Cl2/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;2-1-3/h4-10,17H,3,11H2,1-2H3;2-8,15H,9H2,1H3,(H,18,19);3-8,10,15-16H,2,9H2,1H3;1H2
InChIKeyNRGXSQUKZWDWTB-UHFFFAOYSA-N
MW873.83 g/mol
LogP9.24
Rot. Bonds14

About 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;dichloromethane;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;dichloromethane;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate (PubChem CID 159862104) has the molecular formula C45H50Cl2N6O8 and a molecular weight of 873.83 g/mol. Its IUPAC name is 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;dichloromethane;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;dichloromethane;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate
PubChem CID159862104
Molecular FormulaC45H50Cl2N6O8
Molecular Weight873.83 g/mol
Exact Mass872.31
IUPAC Name4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;dichloromethane;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.ClCCl
InChIInChI=1S/C16H18N2O3.C14H14N2O3.C14H16N2O2.CH2Cl2/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;2-1-3/h4-10,17H,3,11H2,1-2H3;2-8,15H,9H2,1H3,(H,18,19);3-8,10,15-16H,2,9H2,1H3;1H2
InChIKeyNRGXSQUKZWDWTB-UHFFFAOYSA-N
XLogP9.24
TPSA189.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.83
LogP ≤ 59.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(Acetylphenylamino)-methyl]-1H-pyrrole-2-carboxylic acid ethyl ester
CID 57435164
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CID 145068868
1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylic acid
CID 157088586
methane;propan-2-yl N-tert-butylcarbamate;propan-2-yl carbamate;propan-2-yl N-cyclohexylcarbamate;propan-2-yl N-cyclopentylcarbamate;propan-2-yl N-ethylcarbamate;propan-2-yl 1-methylpyrrole-2-carboxylate;propan-2-yl 5-methyl-1H-pyrrole-2-carboxylate;propan-2-yl N-phenylcarbamate;propan-2-yl N-propan-2-ylcarbamate;propan-2-yl N-propylcarbamate;propan-2-yl 1H-pyrrole-2-carboxylate
CID 158433228
(2S)-2-phenyl-2-[[1-(1H-pyrrole-2-carbonylamino)cyclohexanecarbonyl]amino]acetic acid;2-(1H-pyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one
CID 159113241
5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(2-phenylacetyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate
CID 159116078
tert-butyl N-tert-butyliminocarbamate;carbon dioxide;ethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;(1S)-1-phenylethanol
CID 159264256
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
5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate
CID 159551392
benzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate;N-benzyl-1H-pyrrole-2-carboxamide;benzyl 1H-pyrrole-2-carboxylate;N,N-diethyl-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 159645265
aniline;cyclopropylmethanol;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 1-(cyclopropylmethyl)-5-(phenylcarbamoyl)pyrrole-2-carboxylate;ethyl 5-(phenylcarbamoyl)-1H-pyrrole-2-carboxylate;methane
CID 159954834
4-[(4-chloro-N-methylanilino)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(4-chloro-N-methylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-formyl-1H-pyrrole-2-carboxylate;methane
CID 160140407

Frequently Asked Questions

What is the IUPAC name of 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;dichloromethane;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;dichloromethane;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate (CID 159862104) is 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;dichloromethane;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;dichloromethane;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;dichloromethane;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.ClCCl.
What is the InChIKey of 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;dichloromethane;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate?
The InChIKey is NRGXSQUKZWDWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3.C14H14N2O3.C14H16N2O2.CH2Cl2/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;2-1-3/h4-10,17H,3,11H2,1-2H3;2-8,15H,9H2,1H3,(H,18,19);3-8,10,15-16H,2,9H2,1H3;1H2.
What are the key properties of 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylic acid;dichloromethane;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;dichloromethane;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate has a molecular weight of 873.83 g/mol, XLogP of 9.24, 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;dichloromethane;ethyl 4-[(N-acetylanilino)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 159862104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).