2-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C31H28FN3O2S — CID 3686941

About 2-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3686941) has the molecular formula C31H28FN3O2S and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 3686941
• Molecular Formula: C31H28FN3O2S
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.19
• IUPAC Name: 2-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1c(C=Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)c2ccccc2n1Cc1ccccc1F
• InChI: InChI=1S/C31H28FN3O2S/c1-20-25(23-11-3-6-14-27(23)35(20)19-21-9-2-5-13-26(21)32)18-34-31-29(24-12-4-7-15-28(24)38-31)30(36)33-17-22-10-8-16-37-22/h2-3,5-6,8-11,13-14,16,18H,4,7,12,15,17,19H2,1H3,(H,33,36)
• InChIKey: VPCCPPSNUQAJKS-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 59.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3686941) is 2-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1c(C=Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)c2ccccc2n1Cc1ccccc1F.

What is the InChIKey of 2-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is VPCCPPSNUQAJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O2S/c1-20-25(23-11-3-6-14-27(23)35(20)19-21-9-2-5-13-26(21)32)18-34-31-29(24-12-4-7-15-28(24)38-31)30(36)33-17-22-10-8-16-37-22/h2-3,5-6,8-11,13-14,16,18H,4,7,12,15,17,19H2,1H3,(H,33,36).

What are the key properties of 2-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 525.65 g/mol, XLogP of 7.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3686941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).