(2S)-N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)acetamide

C33H37N3O5 — CID 98097673

About (2S)-N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)acetamide

(2S)-N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)acetamide (PubChem CID 98097673) has the molecular formula C33H37N3O5 and a molecular weight of 555.68 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)acetamide
• PubChem CID: 98097673
• Molecular Formula: C33H37N3O5
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.27
• IUPAC Name: (2S)-N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C33H37N3O5/c1-39-26-13-9-10-22(18-26)32(33(38)35-24-11-5-4-6-12-24)36(25-16-17-29(40-2)30(20-25)41-3)31(37)19-23-21-34-28-15-8-7-14-27(23)28/h7-10,13-18,20-21,24,32,34H,4-6,11-12,19H2,1-3H3,(H,35,38)/t32-/m0/s1
• InChIKey: DMKPNMQRKNRETD-YTTGMZPUSA-N
• XLogP: 5.96
• TPSA: 92.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)acetamide?

The IUPAC name of (2S)-N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)acetamide (CID 98097673) is (2S)-N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)acetamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)acetamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)acetamide is COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccc(OC)c(OC)c2)c1.

What is the InChIKey of (2S)-N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)acetamide?

The InChIKey is DMKPNMQRKNRETD-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H37N3O5/c1-39-26-13-9-10-22(18-26)32(33(38)35-24-11-5-4-6-12-24)36(25-16-17-29(40-2)30(20-25)41-3)31(37)19-23-21-34-28-15-8-7-14-27(23)28/h7-10,13-18,20-21,24,32,34H,4-6,11-12,19H2,1-3H3,(H,35,38)/t32-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)acetamide?

(2S)-N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)acetamide has a molecular weight of 555.68 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 98097673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).