(3Z)-3-[[4-[[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienoyl]amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide

C32H30F2N4O3 — CID 178087451

About (3Z)-3-[[4-[[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienoyl]amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide

(3Z)-3-[[4-[[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienoyl]amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide (PubChem CID 178087451) has the molecular formula C32H30F2N4O3 and a molecular weight of 556.61 g/mol. Its IUPAC name is (3Z)-3-[[4-[[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienoyl]amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide.

Molecular Properties

• Compound Name: (3Z)-3-[[4-[[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienoyl]amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
• PubChem CID: 178087451
• Molecular Formula: C32H30F2N4O3
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.23
• IUPAC Name: (3Z)-3-[[4-[[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienoyl]amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
• SMILES: C=C(F)/C=C\C(=C/C)C(=O)Nc1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)NC(C)c4ccc(F)cc4)cc32)c1C
• InChI: InChI=1S/C32H30F2N4O3/c1-6-21(8-7-17(2)33)30(39)38-29-18(3)28(35-20(29)5)16-26-25-15-23(11-14-27(25)37-32(26)41)31(40)36-19(4)22-9-12-24(34)13-10-22/h6-16,19,35H,2H2,1,3-5H3,(H,36,40)(H,37,41)(H,38,39)/b8-7-,21-6+,26-16-
• InChIKey: LADAXQFXOIECJI-YJEFYQACSA-N
• XLogP: 6.68
• TPSA: 103.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-[[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienoyl]amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide?

The IUPAC name of (3Z)-3-[[4-[[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienoyl]amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide (CID 178087451) is (3Z)-3-[[4-[[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienoyl]amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide.

What is the SMILES notation for (3Z)-3-[[4-[[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienoyl]amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide?

The canonical SMILES for (3Z)-3-[[4-[[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienoyl]amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide is C=C(F)/C=C\C(=C/C)C(=O)Nc1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)NC(C)c4ccc(F)cc4)cc32)c1C.

What is the InChIKey of (3Z)-3-[[4-[[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienoyl]amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide?

The InChIKey is LADAXQFXOIECJI-YJEFYQACSA-N. The full InChI is InChI=1S/C32H30F2N4O3/c1-6-21(8-7-17(2)33)30(39)38-29-18(3)28(35-20(29)5)16-26-25-15-23(11-14-27(25)37-32(26)41)31(40)36-19(4)22-9-12-24(34)13-10-22/h6-16,19,35H,2H2,1,3-5H3,(H,36,40)(H,37,41)(H,38,39)/b8-7-,21-6+,26-16-.

What are the key properties of (3Z)-3-[[4-[[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienoyl]amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide?

(3Z)-3-[[4-[[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienoyl]amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide has a molecular weight of 556.61 g/mol, XLogP of 6.68, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[4-[[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienoyl]amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide is sourced from PubChem (CID 178087451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).