(3S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazole-3-carbaldehyde

C13H12FNO — CID 97104269

IUPAC(3S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazole-3-carbaldehyde
SMILESO=C[C@H]1CCc2[nH]c3ccc(F)cc3c2C1
InChIInChI=1S/C13H12FNO/c14-9-2-4-13-11(6-9)10-5-8(7-16)1-3-12(10)15-13/h2,4,6-8,15H,1,3,5H2/t8-/m0/s1
InChIKeyJNWWVPWEZUZEMV-QMMMGPOBSA-N
MW217.24 g/mol
LogP2.61
Rot. Bonds1

About (3S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazole-3-carbaldehyde

(3S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazole-3-carbaldehyde (PubChem CID 97104269) has the molecular formula C13H12FNO and a molecular weight of 217.24 g/mol. Its IUPAC name is (3S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazole-3-carbaldehyde.

Molecular Properties

Compound Name(3S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazole-3-carbaldehyde
PubChem CID97104269
Molecular FormulaC13H12FNO
Molecular Weight217.24 g/mol
Exact Mass217.09
IUPAC Name(3S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazole-3-carbaldehyde
SMILESO=C[C@H]1CCc2[nH]c3ccc(F)cc3c2C1
InChIInChI=1S/C13H12FNO/c14-9-2-4-13-11(6-9)10-5-8(7-16)1-3-12(10)15-13/h2,4,6-8,15H,1,3,5H2/t8-/m0/s1
InChIKeyJNWWVPWEZUZEMV-QMMMGPOBSA-N
XLogP2.61
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 52.61
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

1-cyclopropyl-3-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)urea
CID 113096809
(2R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-2-amine
CID 86330440
7-methoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carbaldehyde
CID 87746150
N-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-2,2-dimethylpropanamide
CID 113096752
1-cyclohexyl-3-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)urea
CID 113096803
2-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-N-methylethanamine
CID 143281188
6-fluoro-N-propyl-2,3,4,9-tetrahydro-1H-carbazol-3-amine
CID 65332860
N-cycloheptyl-6-fluoro-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203757
N-butyl-6-fluoro-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203690
N-(3-aminophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 84612984
3-chloro-N-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)benzamide
CID 113096785
6-fluoro-N-[2-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203795

Frequently Asked Questions

What is the IUPAC name of (3S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazole-3-carbaldehyde?
The IUPAC name of (3S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazole-3-carbaldehyde (CID 97104269) is (3S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazole-3-carbaldehyde.
What is the SMILES notation for (3S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazole-3-carbaldehyde?
The canonical SMILES for (3S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazole-3-carbaldehyde is O=C[C@H]1CCc2[nH]c3ccc(F)cc3c2C1.
What is the InChIKey of (3S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazole-3-carbaldehyde?
The InChIKey is JNWWVPWEZUZEMV-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H12FNO/c14-9-2-4-13-11(6-9)10-5-8(7-16)1-3-12(10)15-13/h2,4,6-8,15H,1,3,5H2/t8-/m0/s1.
What are the key properties of (3S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazole-3-carbaldehyde?
(3S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazole-3-carbaldehyde has a molecular weight of 217.24 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazole-3-carbaldehyde is sourced from PubChem (CID 97104269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).