2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

C28H28Cl2N4O2S — CID 142189956

About 2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 142189956) has the molecular formula C28H28Cl2N4O2S and a molecular weight of 555.53 g/mol. Its IUPAC name is 2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
• PubChem CID: 142189956
• Molecular Formula: C28H28Cl2N4O2S
• Molecular Weight: 555.53 g/mol
• Exact Mass: 554.13
• IUPAC Name: 2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
• SMILES: Cc1cc(C(=O)NCCN2CCCC2)c(/C=C2\C(=O)Nc3ccc(SCc4c(Cl)cccc4Cl)cc32)[nH]1
• InChI: InChI=1S/C28H28Cl2N4O2S/c1-17-13-21(27(35)31-9-12-34-10-2-3-11-34)26(32-17)15-20-19-14-18(7-8-25(19)33-28(20)36)37-16-22-23(29)5-4-6-24(22)30/h4-8,13-15,32H,2-3,9-12,16H2,1H3,(H,31,35)(H,33,36)/b20-15-
• InChIKey: NBYJXVSMMDRGTM-HKWRFOASSA-N
• XLogP: 6.24
• TPSA: 77.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.53
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?

The IUPAC name of 2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (CID 142189956) is 2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?

The canonical SMILES for 2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is Cc1cc(C(=O)NCCN2CCCC2)c(/C=C2\C(=O)Nc3ccc(SCc4c(Cl)cccc4Cl)cc32)[nH]1.

What is the InChIKey of 2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?

The InChIKey is NBYJXVSMMDRGTM-HKWRFOASSA-N. The full InChI is InChI=1S/C28H28Cl2N4O2S/c1-17-13-21(27(35)31-9-12-34-10-2-3-11-34)26(32-17)15-20-19-14-18(7-8-25(19)33-28(20)36)37-16-22-23(29)5-4-6-24(22)30/h4-8,13-15,32H,2-3,9-12,16H2,1H3,(H,31,35)(H,33,36)/b20-15-.

What are the key properties of 2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?

2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 555.53 g/mol, XLogP of 6.24, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 142189956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).