3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanenitrile

C15H16ClN3 — CID 68595185

IUPAC3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanenitrile
SMILESCN1CCc2c(c3cc(Cl)ccc3n2CCC#N)C1
InChIInChI=1S/C15H16ClN3/c1-18-8-5-15-13(10-18)12-9-11(16)3-4-14(12)19(15)7-2-6-17/h3-4,9H,2,5,7-8,10H2,1H3
InChIKeyAFJMRJMXLJAVHB-UHFFFAOYSA-N
MW273.77 g/mol
LogP3.20
Rot. Bonds2

About 3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanenitrile

3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanenitrile (PubChem CID 68595185) has the molecular formula C15H16ClN3 and a molecular weight of 273.77 g/mol. Its IUPAC name is 3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanenitrile.

Molecular Properties

Compound Name3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanenitrile
PubChem CID68595185
Molecular FormulaC15H16ClN3
Molecular Weight273.77 g/mol
Exact Mass273.10
IUPAC Name3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanenitrile
SMILESCN1CCc2c(c3cc(Cl)ccc3n2CCC#N)C1
InChIInChI=1S/C15H16ClN3/c1-18-8-5-15-13(10-18)12-9-11(16)3-4-14(12)19(15)7-2-6-17/h3-4,9H,2,5,7-8,10H2,1H3
InChIKeyAFJMRJMXLJAVHB-UHFFFAOYSA-N
XLogP3.20
TPSA31.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.77
LogP ≤ 53.20
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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Frequently Asked Questions

What is the IUPAC name of 3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanenitrile?
The IUPAC name of 3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanenitrile (CID 68595185) is 3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanenitrile.
What is the SMILES notation for 3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanenitrile?
The canonical SMILES for 3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanenitrile is CN1CCc2c(c3cc(Cl)ccc3n2CCC#N)C1.
What is the InChIKey of 3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanenitrile?
The InChIKey is AFJMRJMXLJAVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3/c1-18-8-5-15-13(10-18)12-9-11(16)3-4-14(12)19(15)7-2-6-17/h3-4,9H,2,5,7-8,10H2,1H3.
What are the key properties of 3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanenitrile?
3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanenitrile has a molecular weight of 273.77 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanenitrile is sourced from PubChem (CID 68595185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).