N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

C27H26N2O3S — CID 134011504

About N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 134011504) has the molecular formula C27H26N2O3S and a molecular weight of 458.58 g/mol. Its IUPAC name is N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
• PubChem CID: 134011504
• Molecular Formula: C27H26N2O3S
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.17
• IUPAC Name: N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
• SMILES: COc1cccc(C(CNC(=O)C2Cc3ccccc3S2)c2c[nH]c3ccccc23)c1OC
• InChI: InChI=1S/C27H26N2O3S/c1-31-23-12-7-10-19(26(23)32-2)21(20-15-28-22-11-5-4-9-18(20)22)16-29-27(30)25-14-17-8-3-6-13-24(17)33-25/h3-13,15,21,25,28H,14,16H2,1-2H3,(H,29,30)
• InChIKey: MDPVCLUUULPCFC-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 63.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 134011504) is N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is COc1cccc(C(CNC(=O)C2Cc3ccccc3S2)c2c[nH]c3ccccc23)c1OC.

What is the InChIKey of N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?

The InChIKey is MDPVCLUUULPCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3S/c1-31-23-12-7-10-19(26(23)32-2)21(20-15-28-22-11-5-4-9-18(20)22)16-29-27(30)25-14-17-8-3-6-13-24(17)33-25/h3-13,15,21,25,28H,14,16H2,1-2H3,(H,29,30).

What are the key properties of N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?

N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 458.58 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 134011504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).