1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-6-one

C16H14FNO3 — CID 139810041

IUPAC1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-6-one
SMILESCOc1cc(=O)c2c(cc1OC)c1c(F)cccc1n2C
InChIInChI=1S/C16H14FNO3/c1-18-11-6-4-5-10(17)15(11)9-7-13(20-2)14(21-3)8-12(19)16(9)18/h4-8H,1-3H3
InChIKeyHKGDDUUGJRHPSC-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.85
Rot. Bonds2

About 1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-6-one

1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-6-one (PubChem CID 139810041) has the molecular formula C16H14FNO3 and a molecular weight of 287.29 g/mol. Its IUPAC name is 1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-6-one.

Molecular Properties

Compound Name1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-6-one
PubChem CID139810041
Molecular FormulaC16H14FNO3
Molecular Weight287.29 g/mol
Exact Mass287.10
IUPAC Name1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-6-one
SMILESCOc1cc(=O)c2c(cc1OC)c1c(F)cccc1n2C
InChIInChI=1S/C16H14FNO3/c1-18-11-6-4-5-10(17)15(11)9-7-13(20-2)14(21-3)8-12(19)16(9)18/h4-8H,1-3H3
InChIKeyHKGDDUUGJRHPSC-UHFFFAOYSA-N
XLogP2.85
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-6-one?
The IUPAC name of 1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-6-one (CID 139810041) is 1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-6-one.
What is the SMILES notation for 1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-6-one?
The canonical SMILES for 1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-6-one is COc1cc(=O)c2c(cc1OC)c1c(F)cccc1n2C.
What is the InChIKey of 1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-6-one?
The InChIKey is HKGDDUUGJRHPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3/c1-18-11-6-4-5-10(17)15(11)9-7-13(20-2)14(21-3)8-12(19)16(9)18/h4-8H,1-3H3.
What are the key properties of 1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-6-one?
1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-6-one has a molecular weight of 287.29 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-6-one is sourced from PubChem (CID 139810041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).