N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide

C31H32N2O4 — CID 35573472

About N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide

N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide (PubChem CID 35573472) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
• PubChem CID: 35573472
• Molecular Formula: C31H32N2O4
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.24
• IUPAC Name: N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
• SMILES: CCOc1ccc([C@H](CNC(=O)c2oc3cc(C)c(C)cc3c2C)c2c[nH]c3ccccc23)cc1OC
• InChI: InChI=1S/C31H32N2O4/c1-6-36-27-12-11-21(15-29(27)35-5)24(25-17-32-26-10-8-7-9-22(25)26)16-33-31(34)30-20(4)23-13-18(2)19(3)14-28(23)37-30/h7-15,17,24,32H,6,16H2,1-5H3,(H,33,34)/t24-/m0/s1
• InChIKey: KXJQZMHPDGXATH-DEOSSOPVSA-N
• XLogP: 6.81
• TPSA: 76.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide?

The IUPAC name of N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide (CID 35573472) is N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide is CCOc1ccc([C@H](CNC(=O)c2oc3cc(C)c(C)cc3c2C)c2c[nH]c3ccccc23)cc1OC.

What is the InChIKey of N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide?

The InChIKey is KXJQZMHPDGXATH-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-6-36-27-12-11-21(15-29(27)35-5)24(25-17-32-26-10-8-7-9-22(25)26)16-33-31(34)30-20(4)23-13-18(2)19(3)14-28(23)37-30/h7-15,17,24,32H,6,16H2,1-5H3,(H,33,34)/t24-/m0/s1.

What are the key properties of N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide?

N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 6.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 35573472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).