2-amino-5-benzoyl-N-benzyl-4-(4-chlorophenyl)-1H-pyrrole-3-carboxamide

C25H20ClN3O2 — CID 53301741

IUPAC2-amino-5-benzoyl-N-benzyl-4-(4-chlorophenyl)-1H-pyrrole-3-carboxamide
SMILESNc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2)c1C(=O)NCc1ccccc1
InChIInChI=1S/C25H20ClN3O2/c26-19-13-11-17(12-14-19)20-21(25(31)28-15-16-7-3-1-4-8-16)24(27)29-22(20)23(30)18-9-5-2-6-10-18/h1-14,29H,15,27H2,(H,28,31)
InChIKeyAERCGEFCENYSNO-UHFFFAOYSA-N
MW429.91 g/mol
LogP5.08
Rot. Bonds6

About 2-amino-5-benzoyl-N-benzyl-4-(4-chlorophenyl)-1H-pyrrole-3-carboxamide

2-amino-5-benzoyl-N-benzyl-4-(4-chlorophenyl)-1H-pyrrole-3-carboxamide (PubChem CID 53301741) has the molecular formula C25H20ClN3O2 and a molecular weight of 429.91 g/mol. Its IUPAC name is 2-amino-5-benzoyl-N-benzyl-4-(4-chlorophenyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-benzoyl-N-benzyl-4-(4-chlorophenyl)-1H-pyrrole-3-carboxamide
PubChem CID53301741
Molecular FormulaC25H20ClN3O2
Molecular Weight429.91 g/mol
Exact Mass429.12
IUPAC Name2-amino-5-benzoyl-N-benzyl-4-(4-chlorophenyl)-1H-pyrrole-3-carboxamide
SMILESNc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2)c1C(=O)NCc1ccccc1
InChIInChI=1S/C25H20ClN3O2/c26-19-13-11-17(12-14-19)20-21(25(31)28-15-16-7-3-1-4-8-16)24(27)29-22(20)23(30)18-9-5-2-6-10-18/h1-14,29H,15,27H2,(H,28,31)
InChIKeyAERCGEFCENYSNO-UHFFFAOYSA-N
XLogP5.08
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.91
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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
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
6-Benzoyl-5-(3-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136219306

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-benzoyl-N-benzyl-4-(4-chlorophenyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-amino-5-benzoyl-N-benzyl-4-(4-chlorophenyl)-1H-pyrrole-3-carboxamide (CID 53301741) is 2-amino-5-benzoyl-N-benzyl-4-(4-chlorophenyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-amino-5-benzoyl-N-benzyl-4-(4-chlorophenyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-amino-5-benzoyl-N-benzyl-4-(4-chlorophenyl)-1H-pyrrole-3-carboxamide is Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2)c1C(=O)NCc1ccccc1.
What is the InChIKey of 2-amino-5-benzoyl-N-benzyl-4-(4-chlorophenyl)-1H-pyrrole-3-carboxamide?
The InChIKey is AERCGEFCENYSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O2/c26-19-13-11-17(12-14-19)20-21(25(31)28-15-16-7-3-1-4-8-16)24(27)29-22(20)23(30)18-9-5-2-6-10-18/h1-14,29H,15,27H2,(H,28,31).
What are the key properties of 2-amino-5-benzoyl-N-benzyl-4-(4-chlorophenyl)-1H-pyrrole-3-carboxamide?
2-amino-5-benzoyl-N-benzyl-4-(4-chlorophenyl)-1H-pyrrole-3-carboxamide has a molecular weight of 429.91 g/mol, XLogP of 5.08, 6 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-benzyl-4-(4-chlorophenyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 53301741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).