N-cyclooctyl-3-[phenyl-[4-(2-pyrrolidin-2-ylethoxy)phenyl]methyl]-1H-indole-2-carboxamide

C36H43N3O2 — CID 67594225

About N-cyclooctyl-3-[phenyl-[4-(2-pyrrolidin-2-ylethoxy)phenyl]methyl]-1H-indole-2-carboxamide

N-cyclooctyl-3-[phenyl-[4-(2-pyrrolidin-2-ylethoxy)phenyl]methyl]-1H-indole-2-carboxamide (PubChem CID 67594225) has the molecular formula C36H43N3O2 and a molecular weight of 549.76 g/mol. Its IUPAC name is N-cyclooctyl-3-[phenyl-[4-(2-pyrrolidin-2-ylethoxy)phenyl]methyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-cyclooctyl-3-[phenyl-[4-(2-pyrrolidin-2-ylethoxy)phenyl]methyl]-1H-indole-2-carboxamide
• PubChem CID: 67594225
• Molecular Formula: C36H43N3O2
• Molecular Weight: 549.76 g/mol
• Exact Mass: 549.34
• IUPAC Name: N-cyclooctyl-3-[phenyl-[4-(2-pyrrolidin-2-ylethoxy)phenyl]methyl]-1H-indole-2-carboxamide
• SMILES: O=C(NC1CCCCCCC1)c1[nH]c2ccccc2c1C(c1ccccc1)c1ccc(OCCC2CCCN2)cc1
• InChI: InChI=1S/C36H43N3O2/c40-36(38-29-14-7-2-1-3-8-15-29)35-34(31-17-9-10-18-32(31)39-35)33(26-12-5-4-6-13-26)27-19-21-30(22-20-27)41-25-23-28-16-11-24-37-28/h4-6,9-10,12-13,17-22,28-29,33,37,39H,1-3,7-8,11,14-16,23-25H2,(H,38,40)
• InChIKey: FEYDBBXEEQJXBS-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 66.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.76
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-3-[phenyl-[4-(2-pyrrolidin-2-ylethoxy)phenyl]methyl]-1H-indole-2-carboxamide?

The IUPAC name of N-cyclooctyl-3-[phenyl-[4-(2-pyrrolidin-2-ylethoxy)phenyl]methyl]-1H-indole-2-carboxamide (CID 67594225) is N-cyclooctyl-3-[phenyl-[4-(2-pyrrolidin-2-ylethoxy)phenyl]methyl]-1H-indole-2-carboxamide.

What is the SMILES notation for N-cyclooctyl-3-[phenyl-[4-(2-pyrrolidin-2-ylethoxy)phenyl]methyl]-1H-indole-2-carboxamide?

The canonical SMILES for N-cyclooctyl-3-[phenyl-[4-(2-pyrrolidin-2-ylethoxy)phenyl]methyl]-1H-indole-2-carboxamide is O=C(NC1CCCCCCC1)c1[nH]c2ccccc2c1C(c1ccccc1)c1ccc(OCCC2CCCN2)cc1.

What is the InChIKey of N-cyclooctyl-3-[phenyl-[4-(2-pyrrolidin-2-ylethoxy)phenyl]methyl]-1H-indole-2-carboxamide?

The InChIKey is FEYDBBXEEQJXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O2/c40-36(38-29-14-7-2-1-3-8-15-29)35-34(31-17-9-10-18-32(31)39-35)33(26-12-5-4-6-13-26)27-19-21-30(22-20-27)41-25-23-28-16-11-24-37-28/h4-6,9-10,12-13,17-22,28-29,33,37,39H,1-3,7-8,11,14-16,23-25H2,(H,38,40).

What are the key properties of N-cyclooctyl-3-[phenyl-[4-(2-pyrrolidin-2-ylethoxy)phenyl]methyl]-1H-indole-2-carboxamide?

N-cyclooctyl-3-[phenyl-[4-(2-pyrrolidin-2-ylethoxy)phenyl]methyl]-1H-indole-2-carboxamide has a molecular weight of 549.76 g/mol, XLogP of 7.71, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclooctyl-3-[phenyl-[4-(2-pyrrolidin-2-ylethoxy)phenyl]methyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 67594225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).