2,4-dichloro-6-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol

C17H14Cl2N2O — CID 2831073

IUPAC2,4-dichloro-6-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol
SMILESOc1c(Cl)cc(Cl)cc1C1NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C17H14Cl2N2O/c18-9-7-12(17(22)13(19)8-9)15-16-11(5-6-20-15)10-3-1-2-4-14(10)21-16/h1-4,7-8,15,20-22H,5-6H2
InChIKeyVGVLRBZRXUPPKU-UHFFFAOYSA-N
MW333.22 g/mol
LogP4.42
Rot. Bonds1

About 2,4-dichloro-6-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol

2,4-dichloro-6-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol (PubChem CID 2831073) has the molecular formula C17H14Cl2N2O and a molecular weight of 333.22 g/mol. Its IUPAC name is 2,4-dichloro-6-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol.

Molecular Properties

Compound Name2,4-dichloro-6-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol
PubChem CID2831073
Molecular FormulaC17H14Cl2N2O
Molecular Weight333.22 g/mol
Exact Mass332.05
IUPAC Name2,4-dichloro-6-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol
SMILESOc1c(Cl)cc(Cl)cc1C1NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C17H14Cl2N2O/c18-9-7-12(17(22)13(19)8-9)15-16-11(5-6-20-15)10-3-1-2-4-14(10)21-16/h1-4,7-8,15,20-22H,5-6H2
InChIKeyVGVLRBZRXUPPKU-UHFFFAOYSA-N
XLogP4.42
TPSA48.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2,4-dichloro-6-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993560
(1R)-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 770530
(1S)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 1134278
6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3549735
1-(2-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5031728
6-bromo-1-(2,5-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4678632
6-chloro-1-(2,3-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3990172
6-chloro-1-[2-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3677568
1-(3,5-dichloro-2-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5019163
1-(2,4-dichlorophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4596586
(1R)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 6938357
1-(2,5-dichlorophenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4682798

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol?
The IUPAC name of 2,4-dichloro-6-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol (CID 2831073) is 2,4-dichloro-6-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol.
What is the SMILES notation for 2,4-dichloro-6-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol?
The canonical SMILES for 2,4-dichloro-6-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol is Oc1c(Cl)cc(Cl)cc1C1NCCc2c1[nH]c1ccccc21.
What is the InChIKey of 2,4-dichloro-6-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol?
The InChIKey is VGVLRBZRXUPPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O/c18-9-7-12(17(22)13(19)8-9)15-16-11(5-6-20-15)10-3-1-2-4-14(10)21-16/h1-4,7-8,15,20-22H,5-6H2.
What are the key properties of 2,4-dichloro-6-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol?
2,4-dichloro-6-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol has a molecular weight of 333.22 g/mol, XLogP of 4.42, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol is sourced from PubChem (CID 2831073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).