2-acetyl-N-[2-(1H-indol-3-yl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C32H42N4O3 — CID 110066850

About 2-acetyl-N-[2-(1H-indol-3-yl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

2-acetyl-N-[2-(1H-indol-3-yl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 110066850) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is 2-acetyl-N-[2-(1H-indol-3-yl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: 2-acetyl-N-[2-(1H-indol-3-yl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 110066850
• Molecular Formula: C32H42N4O3
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.33
• IUPAC Name: 2-acetyl-N-[2-(1H-indol-3-yl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NCCc3c[nH]c4ccccc34)ccc21
• InChI: InChI=1S/C32H42N4O3/c1-24(37)36-18-8-4-2-3-7-17-35(28-14-19-39-20-15-28)23-27-21-25(11-12-31(27)36)32(38)33-16-13-26-22-34-30-10-6-5-9-29(26)30/h5-6,9-12,21-22,28,34H,2-4,7-8,13-20,23H2,1H3,(H,33,38)
• InChIKey: KYUHXZXWDRFYLN-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[2-(1H-indol-3-yl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The IUPAC name of 2-acetyl-N-[2-(1H-indol-3-yl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 110066850) is 2-acetyl-N-[2-(1H-indol-3-yl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

What is the SMILES notation for 2-acetyl-N-[2-(1H-indol-3-yl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The canonical SMILES for 2-acetyl-N-[2-(1H-indol-3-yl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NCCc3c[nH]c4ccccc34)ccc21.

What is the InChIKey of 2-acetyl-N-[2-(1H-indol-3-yl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The InChIKey is KYUHXZXWDRFYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O3/c1-24(37)36-18-8-4-2-3-7-17-35(28-14-19-39-20-15-28)23-27-21-25(11-12-31(27)36)32(38)33-16-13-26-22-34-30-10-6-5-9-29(26)30/h5-6,9-12,21-22,28,34H,2-4,7-8,13-20,23H2,1H3,(H,33,38).

What are the key properties of 2-acetyl-N-[2-(1H-indol-3-yl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

2-acetyl-N-[2-(1H-indol-3-yl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 530.71 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-N-[2-(1H-indol-3-yl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 110066850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).