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

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

5-[(Z)-[5-[(4-cyanophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 142189980) has the molecular formula C30H33N5O2S and a molecular weight of 527.69 g/mol. Its IUPAC name is 5-[(Z)-[5-[(4-cyanophenyl)methylsulfanyl]-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-[(4-cyanophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID	142189980
Molecular Formula	C30H33N5O2S
Molecular Weight	527.69 g/mol
Exact Mass	527.24
IUPAC Name	5-[(Z)-[5-[(4-cyanophenyl)methylsulfanyl]-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(SCc4ccc(C#N)cc4)cc32)c1C
InChI	InChI=1S/C30H33N5O2S/c1-5-35(6-2)14-13-32-30(37)28-19(3)27(33-20(28)4)16-25-24-15-23(11-12-26(24)34-29(25)36)38-18-22-9-7-21(17-31)8-10-22/h7-12,15-16,33H,5-6,13-14,18H2,1-4H3,(H,32,37)(H,34,36)/b25-16-
InChIKey	YTMKGMNVZDAXNT-XYGWBWBKSA-N
XLogP	5.36
TPSA	101.02 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.69
LogP ≤ 5	5.36
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 5-[(Z)-[5-[(4-cyanophenyl)methylsulfanyl]-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-[(4-cyanophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 142189980) is 5-[(Z)-[5-[(4-cyanophenyl)methylsulfanyl]-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-[(4-cyanophenyl)methylsulfanyl]-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-[(4-cyanophenyl)methylsulfanyl]-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(SCc4ccc(C#N)cc4)cc32)c1C.

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

The InChIKey is YTMKGMNVZDAXNT-XYGWBWBKSA-N. The full InChI is InChI=1S/C30H33N5O2S/c1-5-35(6-2)14-13-32-30(37)28-19(3)27(33-20(28)4)16-25-24-15-23(11-12-26(24)34-29(25)36)38-18-22-9-7-21(17-31)8-10-22/h7-12,15-16,33H,5-6,13-14,18H2,1-4H3,(H,32,37)(H,34,36)/b25-16-.

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

5-[(Z)-[5-[(4-cyanophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 527.69 g/mol, XLogP of 5.36, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-[5-[(4-cyanophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 142189980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).