6-chloro-1-(2,3-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C19H19ClN2 — CID 3990172

IUPAC6-chloro-1-(2,3-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCc1cccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1C
InChIInChI=1S/C19H19ClN2/c1-11-4-3-5-14(12(11)2)18-19-15(8-9-21-18)16-10-13(20)6-7-17(16)22-19/h3-7,10,18,21-22H,8-9H2,1-2H3
InChIKeyXQOVNJGJGUEPIY-UHFFFAOYSA-N
MW310.83 g/mol
LogP4.67
Rot. Bonds1

About 6-chloro-1-(2,3-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

6-chloro-1-(2,3-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 3990172) has the molecular formula C19H19ClN2 and a molecular weight of 310.83 g/mol. Its IUPAC name is 6-chloro-1-(2,3-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-chloro-1-(2,3-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID3990172
Molecular FormulaC19H19ClN2
Molecular Weight310.83 g/mol
Exact Mass310.12
IUPAC Name6-chloro-1-(2,3-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCc1cccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1C
InChIInChI=1S/C19H19ClN2/c1-11-4-3-5-14(12(11)2)18-19-15(8-9-21-18)16-10-13(20)6-7-17(16)22-19/h3-7,10,18,21-22H,8-9H2,1-2H3
InChIKeyXQOVNJGJGUEPIY-UHFFFAOYSA-N
XLogP4.67
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 54.67
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

6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3549735
6-chloro-1-[2-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3677568
6-chloro-1-(3,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3915383
6-chloro-1-(2-ethoxy-4,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3337446
6-fluoro-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4674069
6-bromo-1-(2,5-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4678632
1-(2,4-dimethylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5238233
1-(2,4-dichlorophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4596586
6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3677590
1-(4-tert-butyl-2,5-dimethoxyphenyl)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3973221
4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;hydrochloride
CID 162645384
acetic acid;1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993560

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(2,3-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 6-chloro-1-(2,3-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 3990172) is 6-chloro-1-(2,3-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-chloro-1-(2,3-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 6-chloro-1-(2,3-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Cc1cccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1C.
What is the InChIKey of 6-chloro-1-(2,3-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is XQOVNJGJGUEPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2/c1-11-4-3-5-14(12(11)2)18-19-15(8-9-21-18)16-10-13(20)6-7-17(16)22-19/h3-7,10,18,21-22H,8-9H2,1-2H3.
What are the key properties of 6-chloro-1-(2,3-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
6-chloro-1-(2,3-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 310.83 g/mol, XLogP of 4.67, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(2,3-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 3990172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).