5-benzyl-8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole

C19H19ClN2 — CID 50998258

IUPAC5-benzyl-8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3cc(Cl)ccc3n2Cc2ccccc2)C1
InChIInChI=1S/C19H19ClN2/c1-21-10-9-19-17(13-21)16-11-15(20)7-8-18(16)22(19)12-14-5-3-2-4-6-14/h2-8,11H,9-10,12-13H2,1H3
InChIKeyBCCJZLIRFDDMGC-UHFFFAOYSA-N
MW310.83 g/mol
LogP4.33
Rot. Bonds2

About 5-benzyl-8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole

5-benzyl-8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 50998258) has the molecular formula C19H19ClN2 and a molecular weight of 310.83 g/mol. Its IUPAC name is 5-benzyl-8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name5-benzyl-8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID50998258
Molecular FormulaC19H19ClN2
Molecular Weight310.83 g/mol
Exact Mass310.12
IUPAC Name5-benzyl-8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3cc(Cl)ccc3n2Cc2ccccc2)C1
InChIInChI=1S/C19H19ClN2/c1-21-10-9-19-17(13-21)16-11-15(20)7-8-18(16)22(19)12-14-5-3-2-4-6-14/h2-8,11H,9-10,12-13H2,1H3
InChIKeyBCCJZLIRFDDMGC-UHFFFAOYSA-N
XLogP4.33
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-benzyl-8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 5-benzyl-8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 50998258) is 5-benzyl-8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 5-benzyl-8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 5-benzyl-8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole is CN1CCc2c(c3cc(Cl)ccc3n2Cc2ccccc2)C1.
What is the InChIKey of 5-benzyl-8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is BCCJZLIRFDDMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2/c1-21-10-9-19-17(13-21)16-11-15(20)7-8-18(16)22(19)12-14-5-3-2-4-6-14/h2-8,11H,9-10,12-13H2,1H3.
What are the key properties of 5-benzyl-8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
5-benzyl-8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 310.83 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 50998258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).