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

C12H13ClN2 — CID 84740342

IUPAC8-chloro-4-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
SMILESCC1CNCc2c1[nH]c1ccc(Cl)cc21
InChIInChI=1S/C12H13ClN2/c1-7-5-14-6-10-9-4-8(13)2-3-11(9)15-12(7)10/h2-4,7,14-15H,5-6H2,1H3
InChIKeyAVJOTXADTRNXKJ-UHFFFAOYSA-N
MW220.70 g/mol
LogP3.03
Rot. Bonds

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

8-chloro-4-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole (PubChem CID 84740342) has the molecular formula C12H13ClN2 and a molecular weight of 220.70 g/mol. Its IUPAC name is 8-chloro-4-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name8-chloro-4-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
PubChem CID84740342
Molecular FormulaC12H13ClN2
Molecular Weight220.70 g/mol
Exact Mass220.08
IUPAC Name8-chloro-4-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
SMILESCC1CNCc2c1[nH]c1ccc(Cl)cc21
InChIInChI=1S/C12H13ClN2/c1-7-5-14-6-10-9-4-8(13)2-3-11(9)15-12(7)10/h2-4,7,14-15H,5-6H2,1H3
InChIKeyAVJOTXADTRNXKJ-UHFFFAOYSA-N
XLogP3.03
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-4-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 84740349
8-chloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride
CID 46735922
6-chloro-1,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 66911739
6-chloro-4,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 84741078
(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-4-yl)methanol
CID 146387814
6-chloro-1-(3,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3915383
5-chloro-3-methyl-2-(1-methylpiperazin-2-yl)-1H-indole
CID 82666813
6-chloro-1-nitroso-2,3,4,9-tetrahydro-1H-carbazole
CID 90770100
4-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzene-1,2-diol
CID 92727171
(4R)-8-chloro-4-methyl-1,2,3,4-tetrahydroisoquinoline
CID 86317043
(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methanamine
CID 69235228
(6R,10R)-2-chloro-10-methyl-6-phenyl-6,7,9,10-tetrahydro-5H-cyclohepta[b]indol-8-one
CID 102287135

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 8-chloro-4-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole (CID 84740342) is 8-chloro-4-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 8-chloro-4-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 8-chloro-4-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole is CC1CNCc2c1[nH]c1ccc(Cl)cc21.
What is the InChIKey of 8-chloro-4-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole?
The InChIKey is AVJOTXADTRNXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2/c1-7-5-14-6-10-9-4-8(13)2-3-11(9)15-12(7)10/h2-4,7,14-15H,5-6H2,1H3.
What are the key properties of 8-chloro-4-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole?
8-chloro-4-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole has a molecular weight of 220.70 g/mol, XLogP of 3.03, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 84740342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).