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

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

N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 10166208) has the molecular formula C29H33FN4O4S and a molecular weight of 552.67 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name	N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID	10166208
Molecular Formula	C29H33FN4O4S
Molecular Weight	552.67 g/mol
Exact Mass	552.22
IUPAC Name	N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILES	CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4ccccc4F)cc32)c1C
InChI	InChI=1S/C29H33FN4O4S/c1-5-34(6-2)14-13-31-29(36)27-18(3)26(32-19(27)4)16-23-22-15-21(11-12-25(22)33-28(23)35)39(37,38)17-20-9-7-8-10-24(20)30/h7-12,15-16,32H,5-6,13-14,17H2,1-4H3,(H,31,36)(H,33,35)/b23-16-
InChIKey	KGTZDOQQIPHRSW-KQWNVCNZSA-N
XLogP	4.31
TPSA	111.37 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
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 N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 10166208) is N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

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

The canonical SMILES for N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4ccccc4F)cc32)c1C.

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

The InChIKey is KGTZDOQQIPHRSW-KQWNVCNZSA-N. The full InChI is InChI=1S/C29H33FN4O4S/c1-5-34(6-2)14-13-31-29(36)27-18(3)26(32-19(27)4)16-23-22-15-21(11-12-25(22)33-28(23)35)39(37,38)17-20-9-7-8-10-24(20)30/h7-12,15-16,32H,5-6,13-14,17H2,1-4H3,(H,31,36)(H,33,35)/b23-16-.

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

N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 552.67 g/mol, XLogP of 4.31, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 10166208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).