5-[(Z)-[7-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

About 5-[(Z)-[7-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

5-[(Z)-[7-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 11678751) has the molecular formula C35H38N6O3 and a molecular weight of 590.73 g/mol. Its IUPAC name is 5-[(Z)-[7-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name	5-[(Z)-[7-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID	11678751
Molecular Formula	C35H38N6O3
Molecular Weight	590.73 g/mol
Exact Mass	590.30
IUPAC Name	5-[(Z)-[7-(3-benzamidoanilino)-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=C2\C(=O)Nc3c(Nc4cccc(NC(=O)c5ccccc5)c4)cccc32)c1C
InChI	InChI=1S/C35H38N6O3/c1-5-41(6-2)19-18-36-35(44)31-22(3)30(37-23(31)4)21-28-27-16-11-17-29(32(27)40-34(28)43)38-25-14-10-15-26(20-25)39-33(42)24-12-8-7-9-13-24/h7-17,20-21,37-38H,5-6,18-19H2,1-4H3,(H,36,44)(H,39,42)(H,40,43)/b28-21-
InChIKey	WJJIFPKIWGRYJD-HFTWOUSFSA-N
XLogP	6.19
TPSA	118.36 Å²
H-Bond Donors	5
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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-[(Z)-[7-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[(Z)-[7-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 11678751) is 5-[(Z)-[7-(3-benzamidoanilino)-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-[(Z)-[7-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[(Z)-[7-(3-benzamidoanilino)-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=C2\C(=O)Nc3c(Nc4cccc(NC(=O)c5ccccc5)c4)cccc32)c1C.

What is the InChIKey of 5-[(Z)-[7-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The InChIKey is WJJIFPKIWGRYJD-HFTWOUSFSA-N. The full InChI is InChI=1S/C35H38N6O3/c1-5-41(6-2)19-18-36-35(44)31-22(3)30(37-23(31)4)21-28-27-16-11-17-29(32(27)40-34(28)43)38-25-14-10-15-26(20-25)39-33(42)24-12-8-7-9-13-24/h7-17,20-21,37-38H,5-6,18-19H2,1-4H3,(H,36,44)(H,39,42)(H,40,43)/b28-21-.

What are the key properties of 5-[(Z)-[7-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

5-[(Z)-[7-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 590.73 g/mol, XLogP of 6.19, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-[7-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 11678751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).