N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylthiophene-2-carboxamide

C28H31N3O3S — CID 4516575

About N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylthiophene-2-carboxamide

N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylthiophene-2-carboxamide (PubChem CID 4516575) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylthiophene-2-carboxamide
• PubChem CID: 4516575
• Molecular Formula: C28H31N3O3S
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.21
• IUPAC Name: N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylthiophene-2-carboxamide
• SMILES: COc1ccccc1CN(CCc1c[nH]c2ccccc12)C(=O)CN(C(=O)c1cccs1)C(C)C
• InChI: InChI=1S/C28H31N3O3S/c1-20(2)31(28(33)26-13-8-16-35-26)19-27(32)30(18-22-9-4-7-12-25(22)34-3)15-14-21-17-29-24-11-6-5-10-23(21)24/h4-13,16-17,20,29H,14-15,18-19H2,1-3H3
• InChIKey: JLLBOYMRRKXZBY-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylthiophene-2-carboxamide?

The IUPAC name of N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylthiophene-2-carboxamide (CID 4516575) is N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylthiophene-2-carboxamide.

What is the SMILES notation for N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylthiophene-2-carboxamide?

The canonical SMILES for N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylthiophene-2-carboxamide is COc1ccccc1CN(CCc1c[nH]c2ccccc12)C(=O)CN(C(=O)c1cccs1)C(C)C.

What is the InChIKey of N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylthiophene-2-carboxamide?

The InChIKey is JLLBOYMRRKXZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-20(2)31(28(33)26-13-8-16-35-26)19-27(32)30(18-22-9-4-7-12-25(22)34-3)15-14-21-17-29-24-11-6-5-10-23(21)24/h4-13,16-17,20,29H,14-15,18-19H2,1-3H3.

What are the key properties of N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylthiophene-2-carboxamide?

N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylthiophene-2-carboxamide has a molecular weight of 489.64 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylthiophene-2-carboxamide is sourced from PubChem (CID 4516575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).