ethyl 1-[3-cyano-1-(4-phenoxyphenyl)pyrrole-2-carbonyl]piperidine-4-carboxylate

C26H25N3O4 — CID 42750681

IUPACethyl 1-[3-cyano-1-(4-phenoxyphenyl)pyrrole-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2c(C#N)ccn2-c2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C26H25N3O4/c1-2-32-26(31)19-12-15-28(16-13-19)25(30)24-20(18-27)14-17-29(24)21-8-10-23(11-9-21)33-22-6-4-3-5-7-22/h3-11,14,17,19H,2,12-13,15-16H2,1H3
InChIKeyDNKDWOYSRSXSLV-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.56
Rot. Bonds6

About ethyl 1-[3-cyano-1-(4-phenoxyphenyl)pyrrole-2-carbonyl]piperidine-4-carboxylate

ethyl 1-[3-cyano-1-(4-phenoxyphenyl)pyrrole-2-carbonyl]piperidine-4-carboxylate (PubChem CID 42750681) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is ethyl 1-[3-cyano-1-(4-phenoxyphenyl)pyrrole-2-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-cyano-1-(4-phenoxyphenyl)pyrrole-2-carbonyl]piperidine-4-carboxylate
PubChem CID42750681
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Nameethyl 1-[3-cyano-1-(4-phenoxyphenyl)pyrrole-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2c(C#N)ccn2-c2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C26H25N3O4/c1-2-32-26(31)19-12-15-28(16-13-19)25(30)24-20(18-27)14-17-29(24)21-8-10-23(11-9-21)33-22-6-4-3-5-7-22/h3-11,14,17,19H,2,12-13,15-16H2,1H3
InChIKeyDNKDWOYSRSXSLV-UHFFFAOYSA-N
XLogP4.56
TPSA84.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[3-cyano-1-(4-methylphenyl)pyrrole-2-carbonyl]piperidine-3-carboxylate
CID 3915396
2-(4-ethylpiperazine-1-carbonyl)-1-phenylpyrrole-3-carbonitrile
CID 42749062
ethyl 1-[2-oxo-2-(4-phenoxyanilino)acetyl]piperidine-4-carboxylate
CID 108504159
ethyl 1-[2-(2-cyanophenyl)sulfanylbenzoyl]piperidine-4-carboxylate
CID 78780461
4-O-ethyl 1-O-phenyl piperidine-1,4-dicarboxylate
CID 3851418
ethyl 1-(2-phenoxypyridine-3-carbonyl)piperidine-4-carboxylate
CID 2813431
methyl 1-(4-phenoxybenzoyl)piperidine-4-carboxylate
CID 26865644
ethyl 1-(3-acetyloxybenzoyl)piperidine-4-carboxylate
CID 6457246
ethyl 1-[3-(difluoromethoxy)benzoyl]piperidine-4-carboxylate
CID 51072598
2-[4-[2-(4-phenoxyphenyl)acetyl]piperidine-1-carbonyl]benzonitrile
CID 58578310
1-(4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 42748339
ethyl 1-[2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]piperidine-4-carboxylate
CID 2928913

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-cyano-1-(4-phenoxyphenyl)pyrrole-2-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-cyano-1-(4-phenoxyphenyl)pyrrole-2-carbonyl]piperidine-4-carboxylate (CID 42750681) is ethyl 1-[3-cyano-1-(4-phenoxyphenyl)pyrrole-2-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-cyano-1-(4-phenoxyphenyl)pyrrole-2-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-cyano-1-(4-phenoxyphenyl)pyrrole-2-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2c(C#N)ccn2-c2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of ethyl 1-[3-cyano-1-(4-phenoxyphenyl)pyrrole-2-carbonyl]piperidine-4-carboxylate?
The InChIKey is DNKDWOYSRSXSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-2-32-26(31)19-12-15-28(16-13-19)25(30)24-20(18-27)14-17-29(24)21-8-10-23(11-9-21)33-22-6-4-3-5-7-22/h3-11,14,17,19H,2,12-13,15-16H2,1H3.
What are the key properties of ethyl 1-[3-cyano-1-(4-phenoxyphenyl)pyrrole-2-carbonyl]piperidine-4-carboxylate?
ethyl 1-[3-cyano-1-(4-phenoxyphenyl)pyrrole-2-carbonyl]piperidine-4-carboxylate has a molecular weight of 443.50 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-cyano-1-(4-phenoxyphenyl)pyrrole-2-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 42750681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).