ethyl 1-methyl-4-[methyl-[4-[methyl-(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]pyrrole-2-carboxylate

C23H26N4O4 — CID 102200655

IUPACethyl 1-methyl-4-[methyl-[4-[methyl-(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(N(C)C(=O)c2ccc(N(C)C(=O)c3cccn3C)cc2)cn1C
InChIInChI=1S/C23H26N4O4/c1-6-31-23(30)20-14-18(15-25(20)3)27(5)21(28)16-9-11-17(12-10-16)26(4)22(29)19-8-7-13-24(19)2/h7-15H,6H2,1-5H3
InChIKeyGNDLDOCWTWIQIT-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.09
Rot. Bonds6

About ethyl 1-methyl-4-[methyl-[4-[methyl-(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]pyrrole-2-carboxylate

ethyl 1-methyl-4-[methyl-[4-[methyl-(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]pyrrole-2-carboxylate (PubChem CID 102200655) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is ethyl 1-methyl-4-[methyl-[4-[methyl-(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-[methyl-[4-[methyl-(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]pyrrole-2-carboxylate
PubChem CID102200655
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Nameethyl 1-methyl-4-[methyl-[4-[methyl-(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(N(C)C(=O)c2ccc(N(C)C(=O)c3cccn3C)cc2)cn1C
InChIInChI=1S/C23H26N4O4/c1-6-31-23(30)20-14-18(15-25(20)3)27(5)21(28)16-9-11-17(12-10-16)26(4)22(29)19-8-7-13-24(19)2/h7-15H,6H2,1-5H3
InChIKeyGNDLDOCWTWIQIT-UHFFFAOYSA-N
XLogP3.09
TPSA76.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4-[(4-chlorophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
CID 1438796
Ethyl 4-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
CID 1438838
4-[2-(2,6-Dimethyl-1-piperidinyl)-2-oxoethyl]-1-methyl-5-pyrrolo[3,2-b]pyrrolecarboxylic acid ethyl ester
CID 3229405
1-Methyl-4-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-5-pyrrolo[3,2-b]pyrrolecarboxylic acid ethyl ester
CID 648117
1-[2-(4-Benzyl-piperidin-1-yl)-2-oxo-ethyl]-4-methyl-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid ethyl ester
CID 651846
4-Methyl-1-(2-methyl-benzyl)-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid ethyl ester
CID 652578
Ethyl 1-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
CID 1438801
Methyl 1-(4-fluorophenyl)-4-(2-oxo-2-propan-2-yloxyethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
CID 1449830
4-Methyl-1-(2-methyl-benzyl)-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid isopropyl ester
CID 1450722
4-Methyl-1-(3-methyl-benzyl)-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid isopropyl ester
CID 1450724
4-Methyl-1-{2-oxo-2-[4-(3-trifluoromethyl-phenyl)-piperazin-1-yl]-ethyl}-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid ethyl ester
CID 1451207
4-Methyl-1-[2-(3-methyl-piperidin-1-yl)-2-oxo-ethyl]-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid ethyl ester
CID 3229404

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-[methyl-[4-[methyl-(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-methyl-4-[methyl-[4-[methyl-(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]pyrrole-2-carboxylate (CID 102200655) is ethyl 1-methyl-4-[methyl-[4-[methyl-(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-[methyl-[4-[methyl-(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-[methyl-[4-[methyl-(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]pyrrole-2-carboxylate is CCOC(=O)c1cc(N(C)C(=O)c2ccc(N(C)C(=O)c3cccn3C)cc2)cn1C.
What is the InChIKey of ethyl 1-methyl-4-[methyl-[4-[methyl-(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]pyrrole-2-carboxylate?
The InChIKey is GNDLDOCWTWIQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-6-31-23(30)20-14-18(15-25(20)3)27(5)21(28)16-9-11-17(12-10-16)26(4)22(29)19-8-7-13-24(19)2/h7-15H,6H2,1-5H3.
What are the key properties of ethyl 1-methyl-4-[methyl-[4-[methyl-(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]pyrrole-2-carboxylate?
ethyl 1-methyl-4-[methyl-[4-[methyl-(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]pyrrole-2-carboxylate has a molecular weight of 422.49 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-[methyl-[4-[methyl-(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]pyrrole-2-carboxylate is sourced from PubChem (CID 102200655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).