ethyl 4-[(4-cyanophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate

C18H17N3O2 — CID 1449812

IUPACethyl 4-[(4-cyanophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2C)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C18H17N3O2/c1-3-23-18(22)17-10-16-15(8-9-20(16)2)21(17)12-14-6-4-13(11-19)5-7-14/h4-10H,3,12H2,1-2H3
InChIKeyNZJSBRPZDVQERY-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.08
Rot. Bonds4

About ethyl 4-[(4-cyanophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate

ethyl 4-[(4-cyanophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 1449812) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 4-[(4-cyanophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-cyanophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID1449812
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Nameethyl 4-[(4-cyanophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2C)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C18H17N3O2/c1-3-23-18(22)17-10-16-15(8-9-20(16)2)21(17)12-14-6-4-13(11-19)5-7-14/h4-10H,3,12H2,1-2H3
InChIKeyNZJSBRPZDVQERY-UHFFFAOYSA-N
XLogP3.08
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
1-Ethyl-4-(4-fluoro-phenyl)-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid methyl ester
CID 655953
Ethyl 1-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
CID 1438801
1-(4-Cyano-benzyl)-4-(4-fluoro-phenyl)-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid methyl ester
CID 1449809
4-(4-Fluoro-phenyl)-1-(3-methoxy-benzyl)-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid methyl ester
CID 1449817
Methyl 1-(3,3-dimethyl-2-oxobutyl)-4-(4-fluorophenyl)pyrrolo[3,2-B]pyrrole-2-carboxylate
CID 1449828
Methyl 4-(4-fluorophenyl)-1-(2-isopropoxy-2-oxoethyl)pyrrolo[3,2-B]pyrrole-2-carboxylate
CID 1449830

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-cyanophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-[(4-cyanophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate (CID 1449812) is ethyl 4-[(4-cyanophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-[(4-cyanophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-[(4-cyanophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2c(ccn2C)n1Cc1ccc(C#N)cc1.
What is the InChIKey of ethyl 4-[(4-cyanophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is NZJSBRPZDVQERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-3-23-18(22)17-10-16-15(8-9-20(16)2)21(17)12-14-6-4-13(11-19)5-7-14/h4-10H,3,12H2,1-2H3.
What are the key properties of ethyl 4-[(4-cyanophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
ethyl 4-[(4-cyanophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-cyanophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 1449812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).