N,N-dimethyl-3-[(3S)-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

C25H27N3OS — CID 95812584

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

N,N-dimethyl-3-[(3S)-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 95812584) has the molecular formula C25H27N3OS and a molecular weight of 417.58 g/mol. Its IUPAC name is N,N-dimethyl-3-[(3S)-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N,N-dimethyl-3-[(3S)-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 95812584
• Molecular Formula: C25H27N3OS
• Molecular Weight: 417.58 g/mol
• Exact Mass: 417.19
• IUPAC Name: N,N-dimethyl-3-[(3S)-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
• SMILES: CN(C)C(=O)c1sc2ccccc2c1[C@@H]1CCN(Cc2cn(C)c3ccccc23)C1
• InChI: InChI=1S/C25H27N3OS/c1-26(2)25(29)24-23(20-9-5-7-11-22(20)30-24)17-12-13-28(15-17)16-18-14-27(3)21-10-6-4-8-19(18)21/h4-11,14,17H,12-13,15-16H2,1-3H3/t17-/m1/s1
• InChIKey: RRDIKOLNFVXUKF-QGZVFWFLSA-N
• XLogP: 5.08
• TPSA: 28.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.58
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N,N-dimethyl-3-[(3S)-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (CID 95812584) is N,N-dimethyl-3-[(3S)-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for N,N-dimethyl-3-[(3S)-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is CN(C)C(=O)c1sc2ccccc2c1[C@@H]1CCN(Cc2cn(C)c3ccccc23)C1.

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

The InChIKey is RRDIKOLNFVXUKF-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27N3OS/c1-26(2)25(29)24-23(20-9-5-7-11-22(20)30-24)17-12-13-28(15-17)16-18-14-27(3)21-10-6-4-8-19(18)21/h4-11,14,17H,12-13,15-16H2,1-3H3/t17-/m1/s1.

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

N,N-dimethyl-3-[(3S)-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 417.58 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-3-[(3S)-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95812584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).