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

C26H25Cl2N3O2 — CID 70679553

IUPAC2-amino-5-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide
SMILESNc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2Cl)c1C(=O)NCCC1=CCCCC1
InChIInChI=1S/C26H25Cl2N3O2/c27-18-11-12-19(20(28)15-18)21-22(26(33)30-14-13-16-7-3-1-4-8-16)25(29)31-23(21)24(32)17-9-5-2-6-10-17/h2,5-7,9-12,15,31H,1,3-4,8,13-14,29H2,(H,30,33)
InChIKeyNDSIWLGIMLAXTB-UHFFFAOYSA-N
MW482.41 g/mol
LogP6.42
Rot. Bonds7

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

2-amino-5-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide (PubChem CID 70679553) has the molecular formula C26H25Cl2N3O2 and a molecular weight of 482.41 g/mol. Its IUPAC name is 2-amino-5-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide
PubChem CID70679553
Molecular FormulaC26H25Cl2N3O2
Molecular Weight482.41 g/mol
Exact Mass481.13
IUPAC Name2-amino-5-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide
SMILESNc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2Cl)c1C(=O)NCCC1=CCCCC1
InChIInChI=1S/C26H25Cl2N3O2/c27-18-11-12-19(20(28)15-18)21-22(26(33)30-14-13-16-7-3-1-4-8-16)25(29)31-23(21)24(32)17-9-5-2-6-10-17/h2,5-7,9-12,15,31H,1,3-4,8,13-14,29H2,(H,30,33)
InChIKeyNDSIWLGIMLAXTB-UHFFFAOYSA-N
XLogP6.42
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.41
LogP ≤ 56.42
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-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
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
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
N-(2-(1H-indol-3-yl)ethyl)-2-amino-5-benzoyl-4-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide
CID 53299931
2-amino-4,5-bis(4-chlorophenyl)-N-cyclopropyl-1H-pyrrole-3-carboxamide
CID 71658481
6-Benzoyl-5-(3-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136219306
6-Benzoyl-2-pentyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137226373
6-Benzoyl-2-hexyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137226386

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-amino-5-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide (CID 70679553) is 2-amino-5-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-amino-5-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-amino-5-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide is Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2Cl)c1C(=O)NCCC1=CCCCC1.
What is the InChIKey of 2-amino-5-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide?
The InChIKey is NDSIWLGIMLAXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O2/c27-18-11-12-19(20(28)15-18)21-22(26(33)30-14-13-16-7-3-1-4-8-16)25(29)31-23(21)24(32)17-9-5-2-6-10-17/h2,5-7,9-12,15,31H,1,3-4,8,13-14,29H2,(H,30,33).
What are the key properties of 2-amino-5-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide?
2-amino-5-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide has a molecular weight of 482.41 g/mol, XLogP of 6.42, 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-N-[2-(cyclohexen-1-yl)ethyl]-4-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 70679553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).