1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C18H16Cl2N2 — CID 143848673

IUPAC1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCN1CCc2c([nH]c3ccccc23)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C18H16Cl2N2/c1-22-10-9-12-11-5-2-3-8-15(11)21-17(12)18(22)13-6-4-7-14(19)16(13)20/h2-8,18,21H,9-10H2,1H3
InChIKeyADIFHWFLIAXTDR-UHFFFAOYSA-N
MW331.25 g/mol
LogP5.05
Rot. Bonds1

About 1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 143848673) has the molecular formula C18H16Cl2N2 and a molecular weight of 331.25 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID143848673
Molecular FormulaC18H16Cl2N2
Molecular Weight331.25 g/mol
Exact Mass330.07
IUPAC Name1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCN1CCc2c([nH]c3ccccc23)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C18H16Cl2N2/c1-22-10-9-12-11-5-2-3-8-15(11)21-17(12)18(22)13-6-4-7-14(19)16(13)20/h2-8,18,21H,9-10H2,1H3
InChIKeyADIFHWFLIAXTDR-UHFFFAOYSA-N
XLogP5.05
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.25
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;prop-1-ene
CID 143848672
1-(2-chlorophenyl)-2,6-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 11738439
2-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 12666884
(1R)-2-methyl-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 29002297
1-(2,3-dichlorophenyl)-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 67533424
[1-(2-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone
CID 45196114
1-cyclobutyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141010489
2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 83756423
15-methyl-3,13,15-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaen-14-one
CID 155810534
3-(4-chlorophenyl)-6-hydroxy-1-methyl-5-[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidine-2,4-dione
CID 29145551
2-tert-butyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 118880821
6-hydroxy-1-iodo-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
CID 4837712

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 143848673) is 1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CN1CCc2c([nH]c3ccccc23)C1c1cccc(Cl)c1Cl.
What is the InChIKey of 1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is ADIFHWFLIAXTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2/c1-22-10-9-12-11-5-2-3-8-15(11)21-17(12)18(22)13-6-4-7-14(19)16(13)20/h2-8,18,21H,9-10H2,1H3.
What are the key properties of 1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 331.25 g/mol, XLogP of 5.05, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 143848673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).