5-[[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

About 5-[[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

5-[[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 24941318) has the molecular formula C28H31ClN4O2 and a molecular weight of 491.04 g/mol. Its IUPAC name is 5-[[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name	5-[[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID	24941318
Molecular Formula	C28H31ClN4O2
Molecular Weight	491.04 g/mol
Exact Mass	490.21
IUPAC Name	5-[[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILES	CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3cccc(-c4cccc(Cl)c4)c32)c1C
InChI	InChI=1S/C28H31ClN4O2/c1-5-33(6-2)14-13-30-28(35)25-17(3)24(31-18(25)4)16-22-26-21(19-9-7-10-20(29)15-19)11-8-12-23(26)32-27(22)34/h7-12,15-16,31H,5-6,13-14H2,1-4H3,(H,30,35)(H,32,34)
InChIKey	JJQTZFQPHKGKGR-UHFFFAOYSA-N
XLogP	5.52
TPSA	77.23 Å²
H-Bond Donors	3
H-Bond Acceptors	3
Rotatable Bonds	8
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.04
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 24941318) is 5-[[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 5-[[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3cccc(-c4cccc(Cl)c4)c32)c1C.

What is the InChIKey of 5-[[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The InChIKey is JJQTZFQPHKGKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O2/c1-5-33(6-2)14-13-30-28(35)25-17(3)24(31-18(25)4)16-22-26-21(19-9-7-10-20(29)15-19)11-8-12-23(26)32-27(22)34/h7-12,15-16,31H,5-6,13-14H2,1-4H3,(H,30,35)(H,32,34).

What are the key properties of 5-[[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

5-[[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 491.04 g/mol, XLogP of 5.52, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 24941318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).