3-(4-chlorobutyl)-5,6-difluoro-1H-indole

C12H12ClF2N — CID 19438843

IUPAC3-(4-chlorobutyl)-5,6-difluoro-1H-indole
SMILESFc1cc2[nH]cc(CCCCCl)c2cc1F
InChIInChI=1S/C12H12ClF2N/c13-4-2-1-3-8-7-16-12-6-11(15)10(14)5-9(8)12/h5-7,16H,1-4H2
InChIKeyOIOXCPTYEYEJHJ-UHFFFAOYSA-N
MW243.68 g/mol
LogP4.01
Rot. Bonds4

About 3-(4-chlorobutyl)-5,6-difluoro-1H-indole

3-(4-chlorobutyl)-5,6-difluoro-1H-indole (PubChem CID 19438843) has the molecular formula C12H12ClF2N and a molecular weight of 243.68 g/mol. Its IUPAC name is 3-(4-chlorobutyl)-5,6-difluoro-1H-indole.

Molecular Properties

Compound Name3-(4-chlorobutyl)-5,6-difluoro-1H-indole
PubChem CID19438843
Molecular FormulaC12H12ClF2N
Molecular Weight243.68 g/mol
Exact Mass243.06
IUPAC Name3-(4-chlorobutyl)-5,6-difluoro-1H-indole
SMILESFc1cc2[nH]cc(CCCCCl)c2cc1F
InChIInChI=1S/C12H12ClF2N/c13-4-2-1-3-8-7-16-12-6-11(15)10(14)5-9(8)12/h5-7,16H,1-4H2
InChIKeyOIOXCPTYEYEJHJ-UHFFFAOYSA-N
XLogP4.01
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.68
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5,6-difluoro-3-(2-fluoroethyl)-1H-indole
CID 89153643
3-(4-chlorobutyl)-1H-indole-5-carbaldehyde
CID 125481963
[3-(4-chlorobutyl)-1H-indol-5-yl] cyanate
CID 174658653
3-(3-chloropropyl)-1H-indole-6-carbonitrile
CID 57120485
2-[2-(6-chloro-5-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 134604088
3-(5,6-diethoxy-1H-indol-3-yl)propan-1-amine
CID 83948710
3-(5-chloro-1H-indol-3-yl)propan-1-amine;hydrochloride
CID 154878767
(5,6-difluoro-1H-indol-3-yl)azanium
CID 156720643
1-(5,6-difluoro-1H-indol-3-yl)-N-methylhexan-2-amine
CID 166670459
5-bromo-3-ethyl-6-fluoro-1H-indole
CID 145066823
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
3-bromo-5-chloro-6-fluoro-1H-indole
CID 84706657

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobutyl)-5,6-difluoro-1H-indole?
The IUPAC name of 3-(4-chlorobutyl)-5,6-difluoro-1H-indole (CID 19438843) is 3-(4-chlorobutyl)-5,6-difluoro-1H-indole.
What is the SMILES notation for 3-(4-chlorobutyl)-5,6-difluoro-1H-indole?
The canonical SMILES for 3-(4-chlorobutyl)-5,6-difluoro-1H-indole is Fc1cc2[nH]cc(CCCCCl)c2cc1F.
What is the InChIKey of 3-(4-chlorobutyl)-5,6-difluoro-1H-indole?
The InChIKey is OIOXCPTYEYEJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2N/c13-4-2-1-3-8-7-16-12-6-11(15)10(14)5-9(8)12/h5-7,16H,1-4H2.
What are the key properties of 3-(4-chlorobutyl)-5,6-difluoro-1H-indole?
3-(4-chlorobutyl)-5,6-difluoro-1H-indole has a molecular weight of 243.68 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobutyl)-5,6-difluoro-1H-indole is sourced from PubChem (CID 19438843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).