1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone

C19H17ClN2O2 — CID 59597068

IUPAC1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
SMILESCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1
InChIInChI=1S/C19H17ClN2O2/c1-11(23)22-8-7-15-16-10-13(20)5-6-17(16)21-18(15)19(22)12-3-2-4-14(24)9-12/h2-6,9-10,19,21,24H,7-8H2,1H3
InChIKeyCJSOBPVLZADBRO-UHFFFAOYSA-N
MW340.81 g/mol
LogP4.02
Rot. Bonds1

About 1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone

1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone (PubChem CID 59597068) has the molecular formula C19H17ClN2O2 and a molecular weight of 340.81 g/mol. Its IUPAC name is 1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone.

Molecular Properties

Compound Name1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
PubChem CID59597068
Molecular FormulaC19H17ClN2O2
Molecular Weight340.81 g/mol
Exact Mass340.10
IUPAC Name1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
SMILESCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1
InChIInChI=1S/C19H17ClN2O2/c1-11(23)22-8-7-15-16-10-13(20)5-6-17(16)21-18(15)19(22)12-3-2-4-14(24)9-12/h2-6,9-10,19,21,24H,7-8H2,1H3
InChIKeyCJSOBPVLZADBRO-UHFFFAOYSA-N
XLogP4.02
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 541056
[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-methylpiperidin-4-yl)methanone
CID 59597152
tert-butyl N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate
CID 59597095
1-[10-(3-fluorophenyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone
CID 23113577
cyclopropylmethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 77457758
1-[1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethane-1,2-dione
CID 45168771
1-(7-chloro-2,4-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)ethanone
CID 141146228
6-chloro-N-(4-chlorophenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920912
(4-chlorophenyl) (1R)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 67986221
6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde
CID 143312711
1-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(2-methoxyethylamino)ethanone
CID 59597082
6-chloro-1-(4-fluorophenyl)-N-(3-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920906

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
The IUPAC name of 1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone (CID 59597068) is 1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone.
What is the SMILES notation for 1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
The canonical SMILES for 1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone is CC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1.
What is the InChIKey of 1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
The InChIKey is CJSOBPVLZADBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2/c1-11(23)22-8-7-15-16-10-13(20)5-6-17(16)21-18(15)19(22)12-3-2-4-14(24)9-12/h2-6,9-10,19,21,24H,7-8H2,1H3.
What are the key properties of 1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone has a molecular weight of 340.81 g/mol, XLogP of 4.02, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone is sourced from PubChem (CID 59597068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).