2-amino-5-benzoyl-4-(4-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrole-3-carboxamide

C26H26ClN3O2 — CID 70679544

IUPAC2-amino-5-benzoyl-4-(4-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrole-3-carboxamide
SMILESNc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2)c1C(=O)NCCC1=CCCCC1
InChIInChI=1S/C26H26ClN3O2/c27-20-13-11-18(12-14-20)21-22(26(32)29-16-15-17-7-3-1-4-8-17)25(28)30-23(21)24(31)19-9-5-2-6-10-19/h2,5-7,9-14,30H,1,3-4,8,15-16,28H2,(H,29,32)
InChIKeyPUBNWRSPGXBZST-UHFFFAOYSA-N
MW447.97 g/mol
LogP5.77
Rot. Bonds7

About 2-amino-5-benzoyl-4-(4-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrole-3-carboxamide

2-amino-5-benzoyl-4-(4-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrole-3-carboxamide (PubChem CID 70679544) has the molecular formula C26H26ClN3O2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 2-amino-5-benzoyl-4-(4-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-benzoyl-4-(4-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrole-3-carboxamide
PubChem CID70679544
Molecular FormulaC26H26ClN3O2
Molecular Weight447.97 g/mol
Exact Mass447.17
IUPAC Name2-amino-5-benzoyl-4-(4-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrole-3-carboxamide
SMILESNc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2)c1C(=O)NCCC1=CCCCC1
InChIInChI=1S/C26H26ClN3O2/c27-20-13-11-18(12-14-20)21-22(26(32)29-16-15-17-7-3-1-4-8-17)25(28)30-23(21)24(31)19-9-5-2-6-10-19/h2,5-7,9-14,30H,1,3-4,8,15-16,28H2,(H,29,32)
InChIKeyPUBNWRSPGXBZST-UHFFFAOYSA-N
XLogP5.77
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.97
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Benzoyl-2-pent-4-ynyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136053645
6-Benzoyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136219305
6-Benzoyl-5-(3-chlorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136239337
3-(6-Benzoyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile
CID 136239470
6-Benzoyl-5-(3-iodophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136244577
6-Benzoyl-2-methyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136951107
6-Benzoyl-5-(3-chlorophenyl)-2-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136951110
4-acetyl-N-[2-(4-chlorophenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 866990
4-acetyl-N-[(4-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 867015
5-acetyl-N-[(4-chlorophenyl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 16017721
(5-amino-4-(3,4-dichlorobenzoyl)-3-(2,4-dichlorophenyl)-1H-pyrrol-2-yl)(phenyl)methanone
CID 53299922
2-amino-4,5-bis(4-chlorophenyl)-N-cyclopropyl-1H-pyrrole-3-carboxamide
CID 71658481

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-benzoyl-4-(4-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-amino-5-benzoyl-4-(4-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrole-3-carboxamide (CID 70679544) is 2-amino-5-benzoyl-4-(4-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-amino-5-benzoyl-4-(4-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-amino-5-benzoyl-4-(4-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrole-3-carboxamide is Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2)c1C(=O)NCCC1=CCCCC1.
What is the InChIKey of 2-amino-5-benzoyl-4-(4-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrole-3-carboxamide?
The InChIKey is PUBNWRSPGXBZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2/c27-20-13-11-18(12-14-20)21-22(26(32)29-16-15-17-7-3-1-4-8-17)25(28)30-23(21)24(31)19-9-5-2-6-10-19/h2,5-7,9-14,30H,1,3-4,8,15-16,28H2,(H,29,32).
What are the key properties of 2-amino-5-benzoyl-4-(4-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrole-3-carboxamide?
2-amino-5-benzoyl-4-(4-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrole-3-carboxamide has a molecular weight of 447.97 g/mol, XLogP of 5.77, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-benzoyl-4-(4-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 70679544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).