1-benzyl-2-chloro-7-fluoroindole-3-carbaldehyde

C16H11ClFNO — CID 82269294

IUPAC1-benzyl-2-chloro-7-fluoroindole-3-carbaldehyde
SMILESO=Cc1c(Cl)n(Cc2ccccc2)c2c(F)cccc12
InChIInChI=1S/C16H11ClFNO/c17-16-13(10-20)12-7-4-8-14(18)15(12)19(16)9-11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKeyPPJBWOJOJNXGNO-UHFFFAOYSA-N
MW287.72 g/mol
LogP4.29
Rot. Bonds3

About 1-benzyl-2-chloro-7-fluoroindole-3-carbaldehyde

1-benzyl-2-chloro-7-fluoroindole-3-carbaldehyde (PubChem CID 82269294) has the molecular formula C16H11ClFNO and a molecular weight of 287.72 g/mol. Its IUPAC name is 1-benzyl-2-chloro-7-fluoroindole-3-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-2-chloro-7-fluoroindole-3-carbaldehyde
PubChem CID82269294
Molecular FormulaC16H11ClFNO
Molecular Weight287.72 g/mol
Exact Mass287.05
IUPAC Name1-benzyl-2-chloro-7-fluoroindole-3-carbaldehyde
SMILESO=Cc1c(Cl)n(Cc2ccccc2)c2c(F)cccc12
InChIInChI=1S/C16H11ClFNO/c17-16-13(10-20)12-7-4-8-14(18)15(12)19(16)9-11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKeyPPJBWOJOJNXGNO-UHFFFAOYSA-N
XLogP4.29
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-chloro-7-fluoro-1-[(4-fluorophenyl)methyl]indole-3-carbaldehyde
CID 82269315
1-benzyl-2,7-dichloroindole-3-carbaldehyde
CID 82269368
(E)-3-(2-chloro-1-ethyl-7-fluoroindol-3-yl)-2-methylprop-2-enoic acid
CID 82269262
(E)-3-[2-chloro-7-fluoro-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid
CID 82269277
2-chloro-1-(3-phenylpropyl)indole-3-carbaldehyde
CID 14914493
[2-chloro-7-fluoro-1-[(4-methylphenyl)methyl]indol-3-yl]methanol
CID 82269307
3-benzyl-4-fluoro-1H-benzimidazol-2-one
CID 83415339
2-chloro-5-methyl-1-[(3-methylphenyl)methyl]indole-3-carbaldehyde
CID 82268494
1-[(3-chlorophenyl)methyl]-8-fluoro-3-methoxy-4-phenylquinolin-2-one
CID 142438240
2-chloro-7-fluoro-1-[(2-methylphenyl)methyl]indole-3-carbonitrile
CID 82269302
1-benzyl-5-chloropyrrole-2-carbaldehyde
CID 14686207
1-benzyl-5,7-dichloro-2-phenylindole-3-carbaldehyde
CID 135066812

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-chloro-7-fluoroindole-3-carbaldehyde?
The IUPAC name of 1-benzyl-2-chloro-7-fluoroindole-3-carbaldehyde (CID 82269294) is 1-benzyl-2-chloro-7-fluoroindole-3-carbaldehyde.
What is the SMILES notation for 1-benzyl-2-chloro-7-fluoroindole-3-carbaldehyde?
The canonical SMILES for 1-benzyl-2-chloro-7-fluoroindole-3-carbaldehyde is O=Cc1c(Cl)n(Cc2ccccc2)c2c(F)cccc12.
What is the InChIKey of 1-benzyl-2-chloro-7-fluoroindole-3-carbaldehyde?
The InChIKey is PPJBWOJOJNXGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO/c17-16-13(10-20)12-7-4-8-14(18)15(12)19(16)9-11-5-2-1-3-6-11/h1-8,10H,9H2.
What are the key properties of 1-benzyl-2-chloro-7-fluoroindole-3-carbaldehyde?
1-benzyl-2-chloro-7-fluoroindole-3-carbaldehyde has a molecular weight of 287.72 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-chloro-7-fluoroindole-3-carbaldehyde is sourced from PubChem (CID 82269294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).