3-[1-[(2-ethyl-1-methylindol-3-yl)methyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide

C26H29N3OS — CID 110089954

About 3-[1-[(2-ethyl-1-methylindol-3-yl)methyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide

3-[1-[(2-ethyl-1-methylindol-3-yl)methyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 110089954) has the molecular formula C26H29N3OS and a molecular weight of 431.61 g/mol. Its IUPAC name is 3-[1-[(2-ethyl-1-methylindol-3-yl)methyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[1-[(2-ethyl-1-methylindol-3-yl)methyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide
• PubChem CID: 110089954
• Molecular Formula: C26H29N3OS
• Molecular Weight: 431.61 g/mol
• Exact Mass: 431.20
• IUPAC Name: 3-[1-[(2-ethyl-1-methylindol-3-yl)methyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide
• SMILES: CCc1c(CN2CCC(c3c(C(=O)NC)sc4ccccc34)C2)c2ccccc2n1C
• InChI: InChI=1S/C26H29N3OS/c1-4-21-20(18-9-5-7-11-22(18)28(21)3)16-29-14-13-17(15-29)24-19-10-6-8-12-23(19)31-25(24)26(30)27-2/h5-12,17H,4,13-16H2,1-3H3,(H,27,30)
• InChIKey: AMSSARRNGSKDOJ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.61
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-ethyl-1-methylindol-3-yl)methyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-[1-[(2-ethyl-1-methylindol-3-yl)methyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide (CID 110089954) is 3-[1-[(2-ethyl-1-methylindol-3-yl)methyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-[1-[(2-ethyl-1-methylindol-3-yl)methyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-[1-[(2-ethyl-1-methylindol-3-yl)methyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide is CCc1c(CN2CCC(c3c(C(=O)NC)sc4ccccc34)C2)c2ccccc2n1C.

What is the InChIKey of 3-[1-[(2-ethyl-1-methylindol-3-yl)methyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide?

The InChIKey is AMSSARRNGSKDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3OS/c1-4-21-20(18-9-5-7-11-22(18)28(21)3)16-29-14-13-17(15-29)24-19-10-6-8-12-23(19)31-25(24)26(30)27-2/h5-12,17H,4,13-16H2,1-3H3,(H,27,30).

What are the key properties of 3-[1-[(2-ethyl-1-methylindol-3-yl)methyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide?

3-[1-[(2-ethyl-1-methylindol-3-yl)methyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 431.61 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(2-ethyl-1-methylindol-3-yl)methyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110089954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).