2-(2-methyl-1H-indol-3-yl)-2-[octadecyl(oxan-3-yl)amino]acetonitrile

C34H55N3O — CID 67815486

IUPAC2-(2-methyl-1H-indol-3-yl)-2-[octadecyl(oxan-3-yl)amino]acetonitrile
SMILESCCCCCCCCCCCCCCCCCCN(C1CCCOC1)C(C#N)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C34H55N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-37(30-22-21-26-38-28-30)33(27-35)34-29(2)36-32-24-19-18-23-31(32)34/h18-19,23-24,30,33,36H,3-17,20-22,25-26,28H2,1-2H3
InChIKeyJCZRIZMBPRJIMF-UHFFFAOYSA-N
MW521.83 g/mol
LogP9.78
Rot. Bonds20

About 2-(2-methyl-1H-indol-3-yl)-2-[octadecyl(oxan-3-yl)amino]acetonitrile

2-(2-methyl-1H-indol-3-yl)-2-[octadecyl(oxan-3-yl)amino]acetonitrile (PubChem CID 67815486) has the molecular formula C34H55N3O and a molecular weight of 521.83 g/mol. Its IUPAC name is 2-(2-methyl-1H-indol-3-yl)-2-[octadecyl(oxan-3-yl)amino]acetonitrile.

Molecular Properties

Compound Name2-(2-methyl-1H-indol-3-yl)-2-[octadecyl(oxan-3-yl)amino]acetonitrile
PubChem CID67815486
Molecular FormulaC34H55N3O
Molecular Weight521.83 g/mol
Exact Mass521.43
IUPAC Name2-(2-methyl-1H-indol-3-yl)-2-[octadecyl(oxan-3-yl)amino]acetonitrile
SMILESCCCCCCCCCCCCCCCCCCN(C1CCCOC1)C(C#N)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C34H55N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-37(30-22-21-26-38-28-30)33(27-35)34-29(2)36-32-24-19-18-23-31(32)34/h18-19,23-24,30,33,36H,3-17,20-22,25-26,28H2,1-2H3
InChIKeyJCZRIZMBPRJIMF-UHFFFAOYSA-N
XLogP9.78
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.83
LogP ≤ 59.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-methyl-1H-indol-3-yl)-2-[octadecyl(oxan-3-yl)amino]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1H-indol-3-yl)-2-[octadecyl(oxan-3-yl)amino]acetonitrile?
The IUPAC name of 2-(2-methyl-1H-indol-3-yl)-2-[octadecyl(oxan-3-yl)amino]acetonitrile (CID 67815486) is 2-(2-methyl-1H-indol-3-yl)-2-[octadecyl(oxan-3-yl)amino]acetonitrile.
What is the SMILES notation for 2-(2-methyl-1H-indol-3-yl)-2-[octadecyl(oxan-3-yl)amino]acetonitrile?
The canonical SMILES for 2-(2-methyl-1H-indol-3-yl)-2-[octadecyl(oxan-3-yl)amino]acetonitrile is CCCCCCCCCCCCCCCCCCN(C1CCCOC1)C(C#N)c1c(C)[nH]c2ccccc12.
What is the InChIKey of 2-(2-methyl-1H-indol-3-yl)-2-[octadecyl(oxan-3-yl)amino]acetonitrile?
The InChIKey is JCZRIZMBPRJIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-37(30-22-21-26-38-28-30)33(27-35)34-29(2)36-32-24-19-18-23-31(32)34/h18-19,23-24,30,33,36H,3-17,20-22,25-26,28H2,1-2H3.
What are the key properties of 2-(2-methyl-1H-indol-3-yl)-2-[octadecyl(oxan-3-yl)amino]acetonitrile?
2-(2-methyl-1H-indol-3-yl)-2-[octadecyl(oxan-3-yl)amino]acetonitrile has a molecular weight of 521.83 g/mol, XLogP of 9.78, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1H-indol-3-yl)-2-[octadecyl(oxan-3-yl)amino]acetonitrile is sourced from PubChem (CID 67815486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).