1-(8-bromo-7-chloro-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-hydroxyethanone

C13H11BrClFN2O2 — CID 147848348

IUPAC1-(8-bromo-7-chloro-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-hydroxyethanone
SMILESO=C(CO)N1CCc2[nH]c3c(F)c(Cl)c(Br)cc3c2C1
InChIInChI=1S/C13H11BrClFN2O2/c14-8-3-6-7-4-18(10(20)5-19)2-1-9(7)17-13(6)12(16)11(8)15/h3,17,19H,1-2,4-5H2
InChIKeyHUIJWODRXCSYRG-UHFFFAOYSA-N
MW361.60 g/mol
LogP2.60
Rot. Bonds1

About 1-(8-bromo-7-chloro-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-hydroxyethanone

1-(8-bromo-7-chloro-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-hydroxyethanone (PubChem CID 147848348) has the molecular formula C13H11BrClFN2O2 and a molecular weight of 361.60 g/mol. Its IUPAC name is 1-(8-bromo-7-chloro-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-hydroxyethanone.

Molecular Properties

Compound Name1-(8-bromo-7-chloro-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-hydroxyethanone
PubChem CID147848348
Molecular FormulaC13H11BrClFN2O2
Molecular Weight361.60 g/mol
Exact Mass359.97
IUPAC Name1-(8-bromo-7-chloro-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-hydroxyethanone
SMILESO=C(CO)N1CCc2[nH]c3c(F)c(Cl)c(Br)cc3c2C1
InChIInChI=1S/C13H11BrClFN2O2/c14-8-3-6-7-4-18(10(20)5-19)2-1-9(7)17-13(6)12(16)11(8)15/h3,17,19H,1-2,4-5H2
InChIKeyHUIJWODRXCSYRG-UHFFFAOYSA-N
XLogP2.60
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.60
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[7-chloro-6-fluoro-9-[(3R)-3-methylpyrrolidin-1-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 139387878
1-[6,7-dichloro-9-(2-hydroxyphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 139388502
1-[(3R)-8-(azetidin-1-yl)-7-chloro-6-fluoro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 174168785
1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(2,5-dimethylpyrrol-1-yl)ethanone
CID 127252975
1-[6,7-dichloro-9-(1,3-dimethylpyrazol-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 155117474
N-[3-(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]prop-2-enamide
CID 166405715
1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(cyclopropylmethoxy)ethanone
CID 51125184
1-[10,11-dichloro-13-(1-methylpyrazol-3-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone
CID 155104039
1-[5,6-dichloro-4-(cyclopropylmethoxy)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-2-hydroxyethanone
CID 155104046
1-[6,7-dichloro-9-(2-decyl-1,5-dihydropyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 172580240
2-(2-chloro-4-fluorophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 17458931
1-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 126790269

Frequently Asked Questions

What is the IUPAC name of 1-(8-bromo-7-chloro-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-hydroxyethanone?
The IUPAC name of 1-(8-bromo-7-chloro-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-hydroxyethanone (CID 147848348) is 1-(8-bromo-7-chloro-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-hydroxyethanone.
What is the SMILES notation for 1-(8-bromo-7-chloro-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-hydroxyethanone?
The canonical SMILES for 1-(8-bromo-7-chloro-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-hydroxyethanone is O=C(CO)N1CCc2[nH]c3c(F)c(Cl)c(Br)cc3c2C1.
What is the InChIKey of 1-(8-bromo-7-chloro-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-hydroxyethanone?
The InChIKey is HUIJWODRXCSYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClFN2O2/c14-8-3-6-7-4-18(10(20)5-19)2-1-9(7)17-13(6)12(16)11(8)15/h3,17,19H,1-2,4-5H2.
What are the key properties of 1-(8-bromo-7-chloro-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-hydroxyethanone?
1-(8-bromo-7-chloro-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-hydroxyethanone has a molecular weight of 361.60 g/mol, XLogP of 2.60, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-bromo-7-chloro-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-hydroxyethanone is sourced from PubChem (CID 147848348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).