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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Related Compounds

CID 22530
CID 22530
CID 9921064
CID 9921064
CID 9862272
CID 9862272
CID 30530
CID 30530
CID 10131112
CID 10131112
CID 68915
CID 68915
CID 9855823
CID 9855823
CID 14595512
CID 14595512
CID 21868720
CID 21868720
CID 15006415
CID 15006415
CID 15648963
CID 15648963
CID 19807233
CID 19807233

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).