6-bromo-5-fluoro-1-(oxetan-3-yl)indole-3-carboxylic acid

C12H9BrFNO3 — CID 170653145

IUPAC6-bromo-5-fluoro-1-(oxetan-3-yl)indole-3-carboxylic acid
SMILESO=C(O)c1cn(C2COC2)c2cc(Br)c(F)cc12
InChIInChI=1S/C12H9BrFNO3/c13-9-2-11-7(1-10(9)14)8(12(16)17)3-15(11)6-4-18-5-6/h1-3,6H,4-5H2,(H,16,17)
InChIKeyNACHXDWZZWRIEM-UHFFFAOYSA-N
MW314.11 g/mol
LogP2.81
Rot. Bonds2

About 6-bromo-5-fluoro-1-(oxetan-3-yl)indole-3-carboxylic acid

6-bromo-5-fluoro-1-(oxetan-3-yl)indole-3-carboxylic acid (PubChem CID 170653145) has the molecular formula C12H9BrFNO3 and a molecular weight of 314.11 g/mol. Its IUPAC name is 6-bromo-5-fluoro-1-(oxetan-3-yl)indole-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-5-fluoro-1-(oxetan-3-yl)indole-3-carboxylic acid
PubChem CID170653145
Molecular FormulaC12H9BrFNO3
Molecular Weight314.11 g/mol
Exact Mass312.97
IUPAC Name6-bromo-5-fluoro-1-(oxetan-3-yl)indole-3-carboxylic acid
SMILESO=C(O)c1cn(C2COC2)c2cc(Br)c(F)cc12
InChIInChI=1S/C12H9BrFNO3/c13-9-2-11-7(1-10(9)14)8(12(16)17)3-15(11)6-4-18-5-6/h1-3,6H,4-5H2,(H,16,17)
InChIKeyNACHXDWZZWRIEM-UHFFFAOYSA-N
XLogP2.81
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-1-[(3R)-oxolan-3-yl]indole-3-carboxylic acid
CID 154408135
7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 19807250
7-(3-aminopyrrolidin-1-yl)-6-fluoro-1-(oxetan-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 24848851
1-cyclopropyl-6-fluoro-7-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)-4-oxoquinoline-3-carboxylic acid
CID 67903157
1-cyclopropyl-5-methylindole-3-carboxylic acid
CID 115029082
1-(6-bromo-1-cyclobutyl-5-fluoroindol-3-yl)-N-tert-butylsulfanyl-2,2-difluoroethanimine
CID 174091244
6-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylic acid
CID 22277610
1-cyclopentyl-6-fluoro-7-(oxan-3-ylamino)-4-oxoquinoline-3-carboxylic acid
CID 118619689
1-cyclopropyl-7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 15724453
1-cyclopropyl-6-fluoro-7-(1-hydroxycyclopropyl)-4-oxoquinoline-3-carboxylic acid
CID 139714093
1-cyclopropyl-6-fluoro-7-(3-hydroxycyclobutyl)-4-oxoquinoline-3-carboxylic acid
CID 10313725
2-[(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)amino]ethylazanium
CID 118985532

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-1-(oxetan-3-yl)indole-3-carboxylic acid?
The IUPAC name of 6-bromo-5-fluoro-1-(oxetan-3-yl)indole-3-carboxylic acid (CID 170653145) is 6-bromo-5-fluoro-1-(oxetan-3-yl)indole-3-carboxylic acid.
What is the SMILES notation for 6-bromo-5-fluoro-1-(oxetan-3-yl)indole-3-carboxylic acid?
The canonical SMILES for 6-bromo-5-fluoro-1-(oxetan-3-yl)indole-3-carboxylic acid is O=C(O)c1cn(C2COC2)c2cc(Br)c(F)cc12.
What is the InChIKey of 6-bromo-5-fluoro-1-(oxetan-3-yl)indole-3-carboxylic acid?
The InChIKey is NACHXDWZZWRIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO3/c13-9-2-11-7(1-10(9)14)8(12(16)17)3-15(11)6-4-18-5-6/h1-3,6H,4-5H2,(H,16,17).
What are the key properties of 6-bromo-5-fluoro-1-(oxetan-3-yl)indole-3-carboxylic acid?
6-bromo-5-fluoro-1-(oxetan-3-yl)indole-3-carboxylic acid has a molecular weight of 314.11 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-1-(oxetan-3-yl)indole-3-carboxylic acid is sourced from PubChem (CID 170653145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).