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

C27H31N3OS — CID 125024011

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

N,N-dimethyl-3-[(3S)-1-[(1-propan-2-ylindol-3-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 125024011) has the molecular formula C27H31N3OS and a molecular weight of 445.63 g/mol. Its IUPAC name is N,N-dimethyl-3-[(3S)-1-[(1-propan-2-ylindol-3-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N,N-dimethyl-3-[(3S)-1-[(1-propan-2-ylindol-3-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 125024011
• Molecular Formula: C27H31N3OS
• Molecular Weight: 445.63 g/mol
• Exact Mass: 445.22
• IUPAC Name: N,N-dimethyl-3-[(3S)-1-[(1-propan-2-ylindol-3-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
• SMILES: CC(C)n1cc(CN2CC[C@@H](c3c(C(=O)N(C)C)sc4ccccc34)C2)c2ccccc21
• InChI: InChI=1S/C27H31N3OS/c1-18(2)30-17-20(21-9-5-7-11-23(21)30)16-29-14-13-19(15-29)25-22-10-6-8-12-24(22)32-26(25)27(31)28(3)4/h5-12,17-19H,13-16H2,1-4H3/t19-/m1/s1
• InChIKey: ZCKRLWNVEXXKTD-LJQANCHMSA-N
• XLogP: 6.13
• TPSA: 28.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.63
LogP ≤ 5	6.13
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-propan-2-ylindol-3-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N,N-dimethyl-3-[(3S)-1-[(1-propan-2-ylindol-3-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (CID 125024011) is N,N-dimethyl-3-[(3S)-1-[(1-propan-2-ylindol-3-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for N,N-dimethyl-3-[(3S)-1-[(1-propan-2-ylindol-3-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is CC(C)n1cc(CN2CC[C@@H](c3c(C(=O)N(C)C)sc4ccccc34)C2)c2ccccc21.

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

The InChIKey is ZCKRLWNVEXXKTD-LJQANCHMSA-N. The full InChI is InChI=1S/C27H31N3OS/c1-18(2)30-17-20(21-9-5-7-11-23(21)30)16-29-14-13-19(15-29)25-22-10-6-8-12-24(22)32-26(25)27(31)28(3)4/h5-12,17-19H,13-16H2,1-4H3/t19-/m1/s1.

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

N,N-dimethyl-3-[(3S)-1-[(1-propan-2-ylindol-3-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 445.63 g/mol, XLogP of 6.13, 5 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-propan-2-ylindol-3-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 125024011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).