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

C19H21ClN2O2 — CID 53306125

IUPAC4-(6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)benzene-1,2-diol;hydrochloride
SMILESCCc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(O)c(O)c1.Cl
InChIInChI=1S/C19H20N2O2.ClH/c1-2-11-3-5-15-14(9-11)13-7-8-20-18(19(13)21-15)12-4-6-16(22)17(23)10-12;/h3-6,9-10,18,20-23H,2,7-8H2,1H3;1H
InChIKeyQBCZYDYFESXRHH-UHFFFAOYSA-N
MW344.84 g/mol
LogP3.80
Rot. Bonds2

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

4-(6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)benzene-1,2-diol;hydrochloride (PubChem CID 53306125) has the molecular formula C19H21ClN2O2 and a molecular weight of 344.84 g/mol. Its IUPAC name is 4-(6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)benzene-1,2-diol;hydrochloride.

Molecular Properties

Compound Name4-(6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)benzene-1,2-diol;hydrochloride
PubChem CID53306125
Molecular FormulaC19H21ClN2O2
Molecular Weight344.84 g/mol
Exact Mass344.13
IUPAC Name4-(6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)benzene-1,2-diol;hydrochloride
SMILESCCc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(O)c(O)c1.Cl
InChIInChI=1S/C19H20N2O2.ClH/c1-2-11-3-5-15-14(9-11)13-7-8-20-18(19(13)21-15)12-4-6-16(22)17(23)10-12;/h3-6,9-10,18,20-23H,2,7-8H2,1H3;1H
InChIKeyQBCZYDYFESXRHH-UHFFFAOYSA-N
XLogP3.80
TPSA68.28 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-ethyl-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 53305955
4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;hydrochloride
CID 162645384
1-(4-fluorophenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 90484169
4-[(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]benzene-1,2-diol
CID 3053665
6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3337812
2-(3,4-dihydroxyphenyl)pyrrolidin-3-one
CID 83830296
1-(1-ethylpyrazol-4-yl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 90484170
2-(6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-4-methylphenol
CID 143312751
(1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 7048356
1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6,7-diol
CID 135059885
6-chloro-1-(4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4993316

Frequently Asked Questions

What is the IUPAC name of 4-(6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)benzene-1,2-diol;hydrochloride?
The IUPAC name of 4-(6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)benzene-1,2-diol;hydrochloride (CID 53306125) is 4-(6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)benzene-1,2-diol;hydrochloride.
What is the SMILES notation for 4-(6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)benzene-1,2-diol;hydrochloride?
The canonical SMILES for 4-(6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)benzene-1,2-diol;hydrochloride is CCc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(O)c(O)c1.Cl.
What is the InChIKey of 4-(6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)benzene-1,2-diol;hydrochloride?
The InChIKey is QBCZYDYFESXRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2.ClH/c1-2-11-3-5-15-14(9-11)13-7-8-20-18(19(13)21-15)12-4-6-16(22)17(23)10-12;/h3-6,9-10,18,20-23H,2,7-8H2,1H3;1H.
What are the key properties of 4-(6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)benzene-1,2-diol;hydrochloride?
4-(6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)benzene-1,2-diol;hydrochloride has a molecular weight of 344.84 g/mol, XLogP of 3.80, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)benzene-1,2-diol;hydrochloride is sourced from PubChem (CID 53306125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).