N-(cyanomethyl)-2-[3-(1H-indol-6-yl)phenyl]-4-methylpentanamide

C22H23N3O — CID 10893343

IUPACN-(cyanomethyl)-2-[3-(1H-indol-6-yl)phenyl]-4-methylpentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc3cc[nH]c3c2)c1
InChIInChI=1S/C22H23N3O/c1-15(2)12-20(22(26)25-11-9-23)19-5-3-4-17(13-19)18-7-6-16-8-10-24-21(16)14-18/h3-8,10,13-15,20,24H,11-12H2,1-2H3,(H,25,26)
InChIKeyQBNGROARPWCXCH-UHFFFAOYSA-N
MW345.45 g/mol
LogP4.60
Rot. Bonds6

About N-(cyanomethyl)-2-[3-(1H-indol-6-yl)phenyl]-4-methylpentanamide

N-(cyanomethyl)-2-[3-(1H-indol-6-yl)phenyl]-4-methylpentanamide (PubChem CID 10893343) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[3-(1H-indol-6-yl)phenyl]-4-methylpentanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[3-(1H-indol-6-yl)phenyl]-4-methylpentanamide
PubChem CID10893343
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC NameN-(cyanomethyl)-2-[3-(1H-indol-6-yl)phenyl]-4-methylpentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc3cc[nH]c3c2)c1
InChIInChI=1S/C22H23N3O/c1-15(2)12-20(22(26)25-11-9-23)19-5-3-4-17(13-19)18-7-6-16-8-10-24-21(16)14-18/h3-8,10,13-15,20,24H,11-12H2,1-2H3,(H,25,26)
InChIKeyQBNGROARPWCXCH-UHFFFAOYSA-N
XLogP4.60
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[3-(1H-indol-6-yl)phenyl]-4-methylpentanamide?
The IUPAC name of N-(cyanomethyl)-2-[3-(1H-indol-6-yl)phenyl]-4-methylpentanamide (CID 10893343) is N-(cyanomethyl)-2-[3-(1H-indol-6-yl)phenyl]-4-methylpentanamide.
What is the SMILES notation for N-(cyanomethyl)-2-[3-(1H-indol-6-yl)phenyl]-4-methylpentanamide?
The canonical SMILES for N-(cyanomethyl)-2-[3-(1H-indol-6-yl)phenyl]-4-methylpentanamide is CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc3cc[nH]c3c2)c1.
What is the InChIKey of N-(cyanomethyl)-2-[3-(1H-indol-6-yl)phenyl]-4-methylpentanamide?
The InChIKey is QBNGROARPWCXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O/c1-15(2)12-20(22(26)25-11-9-23)19-5-3-4-17(13-19)18-7-6-16-8-10-24-21(16)14-18/h3-8,10,13-15,20,24H,11-12H2,1-2H3,(H,25,26).
What are the key properties of N-(cyanomethyl)-2-[3-(1H-indol-6-yl)phenyl]-4-methylpentanamide?
N-(cyanomethyl)-2-[3-(1H-indol-6-yl)phenyl]-4-methylpentanamide has a molecular weight of 345.45 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[3-(1H-indol-6-yl)phenyl]-4-methylpentanamide is sourced from PubChem (CID 10893343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).