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

C17H16Cl2N2O — CID 162645384

IUPAC4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;hydrochloride
SMILESCl.Oc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1
InChIInChI=1S/C17H15ClN2O.ClH/c18-11-3-6-15-14(9-11)13-7-8-19-16(17(13)20-15)10-1-4-12(21)5-2-10;/h1-6,9,16,19-21H,7-8H2;1H
InChIKeyZOZXHFMUDIUESR-UHFFFAOYSA-N
MW335.23 g/mol
LogP4.18
Rot. Bonds1

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

4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;hydrochloride (PubChem CID 162645384) has the molecular formula C17H16Cl2N2O and a molecular weight of 335.23 g/mol. Its IUPAC name is 4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;hydrochloride.

Molecular Properties

Compound Name4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;hydrochloride
PubChem CID162645384
Molecular FormulaC17H16Cl2N2O
Molecular Weight335.23 g/mol
Exact Mass334.06
IUPAC Name4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;hydrochloride
SMILESCl.Oc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1
InChIInChI=1S/C17H15ClN2O.ClH/c18-11-3-6-15-14(9-11)13-7-8-19-16(17(13)20-15)10-1-4-12(21)5-2-10;/h1-6,9,16,19-21H,7-8H2;1H
InChIKeyZOZXHFMUDIUESR-UHFFFAOYSA-N
XLogP4.18
TPSA48.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzene-1,2-diol
CID 92727171
6-chloro-1-(3,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3915383
N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;methane
CID 162011668
6-chloro-1-(4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4993316
(1R)-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 770530
6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3677590
5-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 29146845
6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3549735
1-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-3-(methylamino)propan-2-ol
CID 143312652
1-(4-fluorophenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 90484169
6-bromo-1-(2,5-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4678632
6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 145496088

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;hydrochloride?
The IUPAC name of 4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;hydrochloride (CID 162645384) is 4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;hydrochloride.
What is the SMILES notation for 4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;hydrochloride?
The canonical SMILES for 4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;hydrochloride is Cl.Oc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.
What is the InChIKey of 4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;hydrochloride?
The InChIKey is ZOZXHFMUDIUESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O.ClH/c18-11-3-6-15-14(9-11)13-7-8-19-16(17(13)20-15)10-1-4-12(21)5-2-10;/h1-6,9,16,19-21H,7-8H2;1H.
What are the key properties of 4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;hydrochloride?
4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;hydrochloride has a molecular weight of 335.23 g/mol, XLogP of 4.18, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;hydrochloride is sourced from PubChem (CID 162645384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).