5-[(Z)-[6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

C31H33FN6O5 — CID 71816087

About 5-[(Z)-[6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

5-[(Z)-[6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 71816087) has the molecular formula C31H33FN6O5 and a molecular weight of 588.64 g/mol. Its IUPAC name is 5-[(Z)-[6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-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)-[6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
• PubChem CID: 71816087
• Molecular Formula: C31H33FN6O5
• Molecular Weight: 588.64 g/mol
• Exact Mass: 588.25
• IUPAC Name: 5-[(Z)-[6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
• SMILES: COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)NCCN3CCCC3)c2C)c(F)c1
• InChI: InChI=1S/C31H33FN6O5/c1-17-25(34-18(2)27(17)30(41)33-10-13-38-11-4-5-12-38)16-23-21-8-6-19(14-26(21)36-29(23)40)35-31(42)37-28(39)22-9-7-20(43-3)15-24(22)32/h6-9,14-16,34H,4-5,10-13H2,1-3H3,(H,33,41)(H,36,40)(H2,35,37,39,42)/b23-16-
• InChIKey: NKKNQMFHKZEGQU-KQWNVCNZSA-N
• XLogP: 4.06
• TPSA: 144.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.64
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-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)-[6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (CID 71816087) is 5-[(Z)-[6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-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)-[6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-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)-[6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)NCCN3CCCC3)c2C)c(F)c1.

What is the InChIKey of 5-[(Z)-[6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?

The InChIKey is NKKNQMFHKZEGQU-KQWNVCNZSA-N. The full InChI is InChI=1S/C31H33FN6O5/c1-17-25(34-18(2)27(17)30(41)33-10-13-38-11-4-5-12-38)16-23-21-8-6-19(14-26(21)36-29(23)40)35-31(42)37-28(39)22-9-7-20(43-3)15-24(22)32/h6-9,14-16,34H,4-5,10-13H2,1-3H3,(H,33,41)(H,36,40)(H2,35,37,39,42)/b23-16-.

What are the key properties of 5-[(Z)-[6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?

5-[(Z)-[6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 588.64 g/mol, XLogP of 4.06, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-[6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 71816087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).