5-[(Z)-[5-[(3-chlorocyclohexa-2,4-dien-1-yl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

C28H32ClN5O4S — CID 59997444

About 5-[(Z)-[5-[(3-chlorocyclohexa-2,4-dien-1-yl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

5-[(Z)-[5-[(3-chlorocyclohexa-2,4-dien-1-yl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 59997444) has the molecular formula C28H32ClN5O4S and a molecular weight of 570.12 g/mol. Its IUPAC name is 5-[(Z)-[5-[(3-chlorocyclohexa-2,4-dien-1-yl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(Z)-[5-[(3-chlorocyclohexa-2,4-dien-1-yl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
• PubChem CID: 59997444
• Molecular Formula: C28H32ClN5O4S
• Molecular Weight: 570.12 g/mol
• Exact Mass: 569.19
• IUPAC Name: 5-[(Z)-[5-[(3-chlorocyclohexa-2,4-dien-1-yl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)NC4C=C(Cl)C=CC4)cc32)c(C)c1C(=O)NCCN1CCCC1
• InChI: InChI=1S/C28H32ClN5O4S/c1-17-25(31-18(2)26(17)28(36)30-10-13-34-11-3-4-12-34)16-23-22-15-21(8-9-24(22)32-27(23)35)39(37,38)33-20-7-5-6-19(29)14-20/h5-6,8-9,14-16,20,31,33H,3-4,7,10-13H2,1-2H3,(H,30,36)(H,32,35)/b23-16-
• InChIKey: MJPPMSVRZANITP-KQWNVCNZSA-N
• XLogP: 3.68
• TPSA: 123.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.12
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[5-[(3-chlorocyclohexa-2,4-dien-1-yl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[(Z)-[5-[(3-chlorocyclohexa-2,4-dien-1-yl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (CID 59997444) is 5-[(Z)-[5-[(3-chlorocyclohexa-2,4-dien-1-yl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 5-[(Z)-[5-[(3-chlorocyclohexa-2,4-dien-1-yl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[(Z)-[5-[(3-chlorocyclohexa-2,4-dien-1-yl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)NC4C=C(Cl)C=CC4)cc32)c(C)c1C(=O)NCCN1CCCC1.

What is the InChIKey of 5-[(Z)-[5-[(3-chlorocyclohexa-2,4-dien-1-yl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?

The InChIKey is MJPPMSVRZANITP-KQWNVCNZSA-N. The full InChI is InChI=1S/C28H32ClN5O4S/c1-17-25(31-18(2)26(17)28(36)30-10-13-34-11-3-4-12-34)16-23-22-15-21(8-9-24(22)32-27(23)35)39(37,38)33-20-7-5-6-19(29)14-20/h5-6,8-9,14-16,20,31,33H,3-4,7,10-13H2,1-2H3,(H,30,36)(H,32,35)/b23-16-.

What are the key properties of 5-[(Z)-[5-[(3-chlorocyclohexa-2,4-dien-1-yl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?

5-[(Z)-[5-[(3-chlorocyclohexa-2,4-dien-1-yl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 570.12 g/mol, XLogP of 3.68, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-[5-[(3-chlorocyclohexa-2,4-dien-1-yl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 59997444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).