(3E)-2-ethyl-3-[[[2-ethyl-5-(5-fluoro-1-methylindol-2-yl)-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide

C31H40FN3O3 — CID 144747659

About (3E)-2-ethyl-3-[[[2-ethyl-5-(5-fluoro-1-methylindol-2-yl)-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide

(3E)-2-ethyl-3-[[[2-ethyl-5-(5-fluoro-1-methylindol-2-yl)-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide (PubChem CID 144747659) has the molecular formula C31H40FN3O3 and a molecular weight of 521.68 g/mol. Its IUPAC name is (3E)-2-ethyl-3-[[[2-ethyl-5-(5-fluoro-1-methylindol-2-yl)-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

• Compound Name: (3E)-2-ethyl-3-[[[2-ethyl-5-(5-fluoro-1-methylindol-2-yl)-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide
• PubChem CID: 144747659
• Molecular Formula: C31H40FN3O3
• Molecular Weight: 521.68 g/mol
• Exact Mass: 521.31
• IUPAC Name: (3E)-2-ethyl-3-[[[2-ethyl-5-(5-fluoro-1-methylindol-2-yl)-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide
• SMILES: C=c1ccc(C(=O)NCCOC)c(CC)/c1=C/N(C)CC(CC)CCC(=O)c1cc2cc(F)ccc2n1C
• InChI: InChI=1S/C31H40FN3O3/c1-7-22(10-14-30(36)29-18-23-17-24(32)11-13-28(23)35(29)5)19-34(4)20-27-21(3)9-12-26(25(27)8-2)31(37)33-15-16-38-6/h9,11-13,17-18,20,22H,3,7-8,10,14-16,19H2,1-2,4-6H3,(H,33,37)/b27-20+
• InChIKey: GIYZCGLXJJIWKH-NHFJDJAPSA-N
• XLogP: 4.03
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.68
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-2-ethyl-3-[[[2-ethyl-5-(5-fluoro-1-methylindol-2-yl)-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide?

The IUPAC name of (3E)-2-ethyl-3-[[[2-ethyl-5-(5-fluoro-1-methylindol-2-yl)-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide (CID 144747659) is (3E)-2-ethyl-3-[[[2-ethyl-5-(5-fluoro-1-methylindol-2-yl)-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide.

What is the SMILES notation for (3E)-2-ethyl-3-[[[2-ethyl-5-(5-fluoro-1-methylindol-2-yl)-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide?

The canonical SMILES for (3E)-2-ethyl-3-[[[2-ethyl-5-(5-fluoro-1-methylindol-2-yl)-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide is C=c1ccc(C(=O)NCCOC)c(CC)/c1=C/N(C)CC(CC)CCC(=O)c1cc2cc(F)ccc2n1C.

What is the InChIKey of (3E)-2-ethyl-3-[[[2-ethyl-5-(5-fluoro-1-methylindol-2-yl)-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide?

The InChIKey is GIYZCGLXJJIWKH-NHFJDJAPSA-N. The full InChI is InChI=1S/C31H40FN3O3/c1-7-22(10-14-30(36)29-18-23-17-24(32)11-13-28(23)35(29)5)19-34(4)20-27-21(3)9-12-26(25(27)8-2)31(37)33-15-16-38-6/h9,11-13,17-18,20,22H,3,7-8,10,14-16,19H2,1-2,4-6H3,(H,33,37)/b27-20+.

What are the key properties of (3E)-2-ethyl-3-[[[2-ethyl-5-(5-fluoro-1-methylindol-2-yl)-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide?

(3E)-2-ethyl-3-[[[2-ethyl-5-(5-fluoro-1-methylindol-2-yl)-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide has a molecular weight of 521.68 g/mol, XLogP of 4.03, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-2-ethyl-3-[[[2-ethyl-5-(5-fluoro-1-methylindol-2-yl)-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144747659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).