2-[[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide

C27H29ClN4O3 — CID 93155295

About 2-[[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide

2-[[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 93155295) has the molecular formula C27H29ClN4O3 and a molecular weight of 493.01 g/mol. Its IUPAC name is 2-[[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 93155295
• Molecular Formula: C27H29ClN4O3
• Molecular Weight: 493.01 g/mol
• Exact Mass: 492.19
• IUPAC Name: 2-[[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
• SMILES: O=C(NC[C@@H]1CCCO1)c1coc(CN(CCc2c[nH]c3ccccc23)Cc2ccccc2Cl)n1
• InChI: InChI=1S/C27H29ClN4O3/c28-23-9-3-1-6-20(23)16-32(12-11-19-14-29-24-10-4-2-8-22(19)24)17-26-31-25(18-35-26)27(33)30-15-21-7-5-13-34-21/h1-4,6,8-10,14,18,21,29H,5,7,11-13,15-17H2,(H,30,33)/t21-/m0/s1
• InChIKey: YOUHLZZAIKFMPW-NRFANRHFSA-N
• XLogP: 4.96
• TPSA: 83.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.01
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide (CID 93155295) is 2-[[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide is O=C(NC[C@@H]1CCCO1)c1coc(CN(CCc2c[nH]c3ccccc23)Cc2ccccc2Cl)n1.

What is the InChIKey of 2-[[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide?

The InChIKey is YOUHLZZAIKFMPW-NRFANRHFSA-N. The full InChI is InChI=1S/C27H29ClN4O3/c28-23-9-3-1-6-20(23)16-32(12-11-19-14-29-24-10-4-2-8-22(19)24)17-26-31-25(18-35-26)27(33)30-15-21-7-5-13-34-21/h1-4,6,8-10,14,18,21,29H,5,7,11-13,15-17H2,(H,30,33)/t21-/m0/s1.

What are the key properties of 2-[[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide?

2-[[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 493.01 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 93155295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).