2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-N-[(4-thiomorpholin-4-ylphenyl)methyl]furan-3-carboxamide

C26H29N3O2S — CID 56565419

About 2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-N-[(4-thiomorpholin-4-ylphenyl)methyl]furan-3-carboxamide

2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-N-[(4-thiomorpholin-4-ylphenyl)methyl]furan-3-carboxamide (PubChem CID 56565419) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is 2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-N-[(4-thiomorpholin-4-ylphenyl)methyl]furan-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-N-[(4-thiomorpholin-4-ylphenyl)methyl]furan-3-carboxamide
• PubChem CID: 56565419
• Molecular Formula: C26H29N3O2S
• Molecular Weight: 447.60 g/mol
• Exact Mass: 447.20
• IUPAC Name: 2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-N-[(4-thiomorpholin-4-ylphenyl)methyl]furan-3-carboxamide
• SMILES: CC1Cc2ccccc2N1Cc1occc1C(=O)NCc1ccc(N2CCSCC2)cc1
• InChI: InChI=1S/C26H29N3O2S/c1-19-16-21-4-2-3-5-24(21)29(19)18-25-23(10-13-31-25)26(30)27-17-20-6-8-22(9-7-20)28-11-14-32-15-12-28/h2-10,13,19H,11-12,14-18H2,1H3,(H,27,30)
• InChIKey: XBXWICSIIVHZMR-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 48.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.60
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-N-[(4-thiomorpholin-4-ylphenyl)methyl]furan-3-carboxamide?

The IUPAC name of 2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-N-[(4-thiomorpholin-4-ylphenyl)methyl]furan-3-carboxamide (CID 56565419) is 2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-N-[(4-thiomorpholin-4-ylphenyl)methyl]furan-3-carboxamide.

What is the SMILES notation for 2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-N-[(4-thiomorpholin-4-ylphenyl)methyl]furan-3-carboxamide?

The canonical SMILES for 2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-N-[(4-thiomorpholin-4-ylphenyl)methyl]furan-3-carboxamide is CC1Cc2ccccc2N1Cc1occc1C(=O)NCc1ccc(N2CCSCC2)cc1.

What is the InChIKey of 2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-N-[(4-thiomorpholin-4-ylphenyl)methyl]furan-3-carboxamide?

The InChIKey is XBXWICSIIVHZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-19-16-21-4-2-3-5-24(21)29(19)18-25-23(10-13-31-25)26(30)27-17-20-6-8-22(9-7-20)28-11-14-32-15-12-28/h2-10,13,19H,11-12,14-18H2,1H3,(H,27,30).

What are the key properties of 2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-N-[(4-thiomorpholin-4-ylphenyl)methyl]furan-3-carboxamide?

2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-N-[(4-thiomorpholin-4-ylphenyl)methyl]furan-3-carboxamide has a molecular weight of 447.60 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-N-[(4-thiomorpholin-4-ylphenyl)methyl]furan-3-carboxamide is sourced from PubChem (CID 56565419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).