1-butyl-2-chloro-5-fluoroindole-3-carboxylic acid

C13H13ClFNO2 — CID 82268795

IUPAC1-butyl-2-chloro-5-fluoroindole-3-carboxylic acid
SMILESCCCCn1c(Cl)c(C(=O)O)c2cc(F)ccc21
InChIInChI=1S/C13H13ClFNO2/c1-2-3-6-16-10-5-4-8(15)7-9(10)11(12(16)14)13(17)18/h4-5,7H,2-3,6H2,1H3,(H,17,18)
InChIKeyDMWMHRPWQZWMNH-UHFFFAOYSA-N
MW269.70 g/mol
LogP3.93
Rot. Bonds4

About 1-butyl-2-chloro-5-fluoroindole-3-carboxylic acid

1-butyl-2-chloro-5-fluoroindole-3-carboxylic acid (PubChem CID 82268795) has the molecular formula C13H13ClFNO2 and a molecular weight of 269.70 g/mol. Its IUPAC name is 1-butyl-2-chloro-5-fluoroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-butyl-2-chloro-5-fluoroindole-3-carboxylic acid
PubChem CID82268795
Molecular FormulaC13H13ClFNO2
Molecular Weight269.70 g/mol
Exact Mass269.06
IUPAC Name1-butyl-2-chloro-5-fluoroindole-3-carboxylic acid
SMILESCCCCn1c(Cl)c(C(=O)O)c2cc(F)ccc21
InChIInChI=1S/C13H13ClFNO2/c1-2-3-6-16-10-5-4-8(15)7-9(10)11(12(16)14)13(17)18/h4-5,7H,2-3,6H2,1H3,(H,17,18)
InChIKeyDMWMHRPWQZWMNH-UHFFFAOYSA-N
XLogP3.93
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.70
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-5-fluoro-1-propylindole-3-carboxylic acid
CID 82268779
2-chloro-5-fluoro-1-(2-methylpropyl)indole-3-carboxylic acid
CID 82268787
2-(1-butyl-6-fluoro-4-oxoquinolin-2-yl)acetic acid
CID 82248619
6-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylic acid
CID 54728575
1-(2-chloro-5-fluoro-1-methylindol-3-yl)ethanone
CID 82268767
5,11-didodecyl-2-fluoro-8-methylindolo[3,2-b]carbazole
CID 67991343
2-chloro-6-fluoro-1-(methylamino)-4-oxoquinoline-3-carboxylic acid
CID 151755048
2-chloro-1-ethyl-5-fluoro-3-methylindole
CID 117127777
1-(1-butylpiperidin-4-yl)-5-fluoro-2-methylindole-3-carboxamide
CID 67626652
1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylic acid
CID 19914749
7-fluoro-1-oxo-2-propylisoquinoline-3-carboxylic acid
CID 172904081
1,3-dibutyl-2-methylindole-5-carboxylic acid
CID 83944299

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-chloro-5-fluoroindole-3-carboxylic acid?
The IUPAC name of 1-butyl-2-chloro-5-fluoroindole-3-carboxylic acid (CID 82268795) is 1-butyl-2-chloro-5-fluoroindole-3-carboxylic acid.
What is the SMILES notation for 1-butyl-2-chloro-5-fluoroindole-3-carboxylic acid?
The canonical SMILES for 1-butyl-2-chloro-5-fluoroindole-3-carboxylic acid is CCCCn1c(Cl)c(C(=O)O)c2cc(F)ccc21.
What is the InChIKey of 1-butyl-2-chloro-5-fluoroindole-3-carboxylic acid?
The InChIKey is DMWMHRPWQZWMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO2/c1-2-3-6-16-10-5-4-8(15)7-9(10)11(12(16)14)13(17)18/h4-5,7H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 1-butyl-2-chloro-5-fluoroindole-3-carboxylic acid?
1-butyl-2-chloro-5-fluoroindole-3-carboxylic acid has a molecular weight of 269.70 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-chloro-5-fluoroindole-3-carboxylic acid is sourced from PubChem (CID 82268795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).