6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde

C18H14ClFN2O — CID 143312711

IUPAC6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde
SMILESO=CN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(F)c1
InChIInChI=1S/C18H14ClFN2O/c19-12-4-5-16-15(9-12)14-6-7-22(10-23)18(17(14)21-16)11-2-1-3-13(20)8-11/h1-5,8-10,18,21H,6-7H2
InChIKeyJKWXURLRUMDMLR-UHFFFAOYSA-N
MW328.77 g/mol
LogP4.06
Rot. Bonds2

About 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde

6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde (PubChem CID 143312711) has the molecular formula C18H14ClFN2O and a molecular weight of 328.77 g/mol. Its IUPAC name is 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde.

Molecular Properties

Compound Name6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde
PubChem CID143312711
Molecular FormulaC18H14ClFN2O
Molecular Weight328.77 g/mol
Exact Mass328.08
IUPAC Name6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde
SMILESO=CN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(F)c1
InChIInChI=1S/C18H14ClFN2O/c19-12-4-5-16-15(9-12)14-6-7-22(10-23)18(17(14)21-16)11-2-1-3-13(20)8-11/h1-5,8-10,18,21H,6-7H2
InChIKeyJKWXURLRUMDMLR-UHFFFAOYSA-N
XLogP4.06
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde
CID 145496010
6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;4-fluorocyclohepta-1,3,5-trien-1-ol
CID 143312523
6-chloro-1-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothialdehyde
CID 143111450
1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 59597068
6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;1,2-dimethoxyethane
CID 143111506
6-chloro-1-(4-fluorophenyl)-N-(3-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920906
3-amino-1-[1-(3-fluorophenyl)-6-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 59597096
[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-methylpiperidin-4-yl)methanone
CID 59597152
6-chloro-1-[(1E,3E,5Z)-1-(hydroxyamino)hepta-1,3,5-trien-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde
CID 143312945
6-chloro-1-(4-fluorophenyl)-N-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920861
2-[6-chloro-2-[2-(3-chloroanilino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetaldehyde
CID 153405510
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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde?
The IUPAC name of 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde (CID 143312711) is 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde.
What is the SMILES notation for 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde?
The canonical SMILES for 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde is O=CN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(F)c1.
What is the InChIKey of 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde?
The InChIKey is JKWXURLRUMDMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O/c19-12-4-5-16-15(9-12)14-6-7-22(10-23)18(17(14)21-16)11-2-1-3-13(20)8-11/h1-5,8-10,18,21H,6-7H2.
What are the key properties of 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde?
6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde has a molecular weight of 328.77 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde is sourced from PubChem (CID 143312711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).