4-Methoxycarbonyl-3-(3-fluoro-4-methylbenzoyl}indole

C18H14FNO3 — CID 18993213

IUPACmethyl 3-(3-fluoro-4-methylbenzoyl)-1H-indole-4-carboxylate
SMILESCC1=C(C=C(C=C1)C(=O)C2=CNC3=CC=CC(=C32)C(=O)OC)F
InChIInChI=1S/C18H14FNO3/c1-10-6-7-11(8-14(10)19)17(21)13-9-20-15-5-3-4-12(16(13)15)18(22)23-2/h3-9,20H,1-2H3
InChIKeyBOJIEHJJFRGTQH-UHFFFAOYSA-N
MW311.30 g/mol
LogP3.70
Rot. Bonds4

About 4-Methoxycarbonyl-3-(3-fluoro-4-methylbenzoyl}indole

4-Methoxycarbonyl-3-(3-fluoro-4-methylbenzoyl}indole (PubChem CID 18993213) has the molecular formula C18H14FNO3 and a molecular weight of 311.30 g/mol. Its IUPAC name is methyl 3-(3-fluoro-4-methylbenzoyl)-1H-indole-4-carboxylate.

Molecular Properties

Compound Name4-Methoxycarbonyl-3-(3-fluoro-4-methylbenzoyl}indole
PubChem CID18993213
Molecular FormulaC18H14FNO3
Molecular Weight311.30 g/mol
Exact Mass311.10
IUPAC Namemethyl 3-(3-fluoro-4-methylbenzoyl)-1H-indole-4-carboxylate
SMILESCC1=C(C=C(C=C1)C(=O)C2=CNC3=CC=CC(=C32)C(=O)OC)F
InChIInChI=1S/C18H14FNO3/c1-10-6-7-11(8-14(10)19)17(21)13-9-20-15-5-3-4-12(16(13)15)18(22)23-2/h3-9,20H,1-2H3
InChIKeyBOJIEHJJFRGTQH-UHFFFAOYSA-N
XLogP3.70
TPSA59.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity469

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-Methoxycarbonyl-3-(3-fluoro-4-methylbenzoyl}indole?
The IUPAC name of 4-Methoxycarbonyl-3-(3-fluoro-4-methylbenzoyl}indole (CID 18993213) is methyl 3-(3-fluoro-4-methylbenzoyl)-1H-indole-4-carboxylate.
What is the SMILES notation for 4-Methoxycarbonyl-3-(3-fluoro-4-methylbenzoyl}indole?
The canonical SMILES for 4-Methoxycarbonyl-3-(3-fluoro-4-methylbenzoyl}indole is CC1=C(C=C(C=C1)C(=O)C2=CNC3=CC=CC(=C32)C(=O)OC)F.
What is the InChIKey of 4-Methoxycarbonyl-3-(3-fluoro-4-methylbenzoyl}indole?
The InChIKey is BOJIEHJJFRGTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO3/c1-10-6-7-11(8-14(10)19)17(21)13-9-20-15-5-3-4-12(16(13)15)18(22)23-2/h3-9,20H,1-2H3.
What are the key properties of 4-Methoxycarbonyl-3-(3-fluoro-4-methylbenzoyl}indole?
4-Methoxycarbonyl-3-(3-fluoro-4-methylbenzoyl}indole has a molecular weight of 311.30 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Methoxycarbonyl-3-(3-fluoro-4-methylbenzoyl}indole is sourced from PubChem (CID 18993213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).