5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-1-carbonitrile

C20H19N3 — CID 10566218

IUPAC5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-1-carbonitrile
SMILESCN1CCc2c(c3ccccc3n2Cc2ccccc2)C1C#N
InChIInChI=1S/C20H19N3/c1-22-12-11-18-20(19(22)13-21)16-9-5-6-10-17(16)23(18)14-15-7-3-2-4-8-15/h2-10,19H,11-12,14H2,1H3
InChIKeyPOVJFKLKFSWMDJ-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.74
Rot. Bonds2

About 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-1-carbonitrile

5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-1-carbonitrile (PubChem CID 10566218) has the molecular formula C20H19N3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-1-carbonitrile.

Molecular Properties

Compound Name5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-1-carbonitrile
PubChem CID10566218
Molecular FormulaC20H19N3
Molecular Weight301.39 g/mol
Exact Mass301.16
IUPAC Name5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-1-carbonitrile
SMILESCN1CCc2c(c3ccccc3n2Cc2ccccc2)C1C#N
InChIInChI=1S/C20H19N3/c1-22-12-11-18-20(19(22)13-21)16-9-5-6-10-17(16)23(18)14-15-7-3-2-4-8-15/h2-10,19H,11-12,14H2,1H3
InChIKeyPOVJFKLKFSWMDJ-UHFFFAOYSA-N
XLogP3.74
TPSA31.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2,8-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759046
2-benzoyl-5-benzyl-1H-pyrido[4,3-b]indole-1-carbonitrile
CID 171989629
8-fluoro-1,2-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 51029828
1,2-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759448
4-[2-(1-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]morpholine
CID 86634532
(1S,11bR)-11-benzyl-1,2,3,5,6,11b-hexahydroindolizino[8,7-b]indole-1-carbonitrile
CID 10806131
1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one
CID 42883294
5-benzyl-8-chloro-1-ethyl-3,4-dihydro-1H-pyrano[4,3-b]indole
CID 102529880
5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;naphthalene-2,6-disulfonic acid
CID 52993145
(12bS)-12-benzyl-12b-methyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizine
CID 86325808
2-benzyl-5-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 141304369
8-fluoro-5-[2-(3-fluorophenyl)ethyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759165

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-1-carbonitrile?
The IUPAC name of 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-1-carbonitrile (CID 10566218) is 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-1-carbonitrile.
What is the SMILES notation for 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-1-carbonitrile?
The canonical SMILES for 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-1-carbonitrile is CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1C#N.
What is the InChIKey of 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-1-carbonitrile?
The InChIKey is POVJFKLKFSWMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3/c1-22-12-11-18-20(19(22)13-21)16-9-5-6-10-17(16)23(18)14-15-7-3-2-4-8-15/h2-10,19H,11-12,14H2,1H3.
What are the key properties of 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-1-carbonitrile?
5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-1-carbonitrile has a molecular weight of 301.39 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-1-carbonitrile is sourced from PubChem (CID 10566218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).