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

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

5-[(Z)-(5-benzylsulfanyl-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 142189933) has the molecular formula C30H36N4O2S and a molecular weight of 516.71 g/mol. Its IUPAC name is 5-[(Z)-(5-benzylsulfanyl-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name	5-[(Z)-(5-benzylsulfanyl-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID	142189933
Molecular Formula	C30H36N4O2S
Molecular Weight	516.71 g/mol
Exact Mass	516.26
IUPAC Name	5-[(Z)-(5-benzylsulfanyl-4-methyl-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)Nc3ccc(SCc4ccccc4)c(C)c32)c1C
InChI	InChI=1S/C30H36N4O2S/c1-6-34(7-2)16-15-31-30(36)27-19(3)25(32-21(27)5)17-23-28-20(4)26(14-13-24(28)33-29(23)35)37-18-22-11-9-8-10-12-22/h8-14,17,32H,6-7,15-16,18H2,1-5H3,(H,31,36)(H,33,35)/b23-17-
InChIKey	AANOPQLIFPNTOK-QJOMJCCJSA-N
XLogP	5.80
TPSA	77.23 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	10
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.71
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 5-[(Z)-(5-benzylsulfanyl-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 142189933) is 5-[(Z)-(5-benzylsulfanyl-4-methyl-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)-(5-benzylsulfanyl-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[(Z)-(5-benzylsulfanyl-4-methyl-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)Nc3ccc(SCc4ccccc4)c(C)c32)c1C.

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

The InChIKey is AANOPQLIFPNTOK-QJOMJCCJSA-N. The full InChI is InChI=1S/C30H36N4O2S/c1-6-34(7-2)16-15-31-30(36)27-19(3)25(32-21(27)5)17-23-28-20(4)26(14-13-24(28)33-29(23)35)37-18-22-11-9-8-10-12-22/h8-14,17,32H,6-7,15-16,18H2,1-5H3,(H,31,36)(H,33,35)/b23-17-.

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

5-[(Z)-(5-benzylsulfanyl-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 516.71 g/mol, XLogP of 5.80, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-(5-benzylsulfanyl-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 142189933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).