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

C19H20N2O3 — CID 3053665

IUPAC4-[(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]benzene-1,2-diol
SMILESCOc1ccc2[nH]c3c(c2c1)CCNC3Cc1ccc(O)c(O)c1
InChIInChI=1S/C19H20N2O3/c1-24-12-3-4-15-14(10-12)13-6-7-20-16(19(13)21-15)8-11-2-5-17(22)18(23)9-11/h2-5,9-10,16,20-23H,6-8H2,1H3
InChIKeyKJNUHVQCLCUDIR-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.02
Rot. Bonds3

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

4-[(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]benzene-1,2-diol (PubChem CID 3053665) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 4-[(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]benzene-1,2-diol
PubChem CID3053665
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name4-[(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]benzene-1,2-diol
SMILESCOc1ccc2[nH]c3c(c2c1)CCNC3Cc1ccc(O)c(O)c1
InChIInChI=1S/C19H20N2O3/c1-24-12-3-4-15-14(10-12)13-6-7-20-16(19(13)21-15)8-11-2-5-17(22)18(23)9-11/h2-5,9-10,16,20-23H,6-8H2,1H3
InChIKeyKJNUHVQCLCUDIR-UHFFFAOYSA-N
XLogP3.02
TPSA77.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

2-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid
CID 7038452
1-[(3-methoxy-4-methylphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 161157060
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 6919090
6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3337812
6-cyclohexyl-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 10716225
1-[(4-chlorophenyl)methyl]-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 59003492
1-(2-iodophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5129142
acetic acid;6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993556
6-methoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3481169
1-(2-chloro-4-methoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3986399
4-(6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)benzene-1,2-diol;hydrochloride
CID 53306125
(1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 7048356

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]benzene-1,2-diol (CID 3053665) is 4-[(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]benzene-1,2-diol is COc1ccc2[nH]c3c(c2c1)CCNC3Cc1ccc(O)c(O)c1.
What is the InChIKey of 4-[(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]benzene-1,2-diol?
The InChIKey is KJNUHVQCLCUDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-24-12-3-4-15-14(10-12)13-6-7-20-16(19(13)21-15)8-11-2-5-17(22)18(23)9-11/h2-5,9-10,16,20-23H,6-8H2,1H3.
What are the key properties of 4-[(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]benzene-1,2-diol?
4-[(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]benzene-1,2-diol has a molecular weight of 324.38 g/mol, XLogP of 3.02, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]benzene-1,2-diol is sourced from PubChem (CID 3053665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).