5-bromo-7-chloro-1-(oxan-4-yl)indole

C13H13BrClNO — CID 58081132

IUPAC5-bromo-7-chloro-1-(oxan-4-yl)indole
SMILESClc1cc(Br)cc2ccn(C3CCOCC3)c12
InChIInChI=1S/C13H13BrClNO/c14-10-7-9-1-4-16(13(9)12(15)8-10)11-2-5-17-6-3-11/h1,4,7-8,11H,2-3,5-6H2
InChIKeyVWXQGKAIBOVQIN-UHFFFAOYSA-N
MW314.61 g/mol
LogP4.41
Rot. Bonds1

About 5-bromo-7-chloro-1-(oxan-4-yl)indole

5-bromo-7-chloro-1-(oxan-4-yl)indole (PubChem CID 58081132) has the molecular formula C13H13BrClNO and a molecular weight of 314.61 g/mol. Its IUPAC name is 5-bromo-7-chloro-1-(oxan-4-yl)indole.

Molecular Properties

Compound Name5-bromo-7-chloro-1-(oxan-4-yl)indole
PubChem CID58081132
Molecular FormulaC13H13BrClNO
Molecular Weight314.61 g/mol
Exact Mass312.99
IUPAC Name5-bromo-7-chloro-1-(oxan-4-yl)indole
SMILESClc1cc(Br)cc2ccn(C3CCOCC3)c12
InChIInChI=1S/C13H13BrClNO/c14-10-7-9-1-4-16(13(9)12(15)8-10)11-2-5-17-6-3-11/h1,4,7-8,11H,2-3,5-6H2
InChIKeyVWXQGKAIBOVQIN-UHFFFAOYSA-N
XLogP4.41
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.61
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-7-chloro-1H-indole
CID 10728194
6-Bromo-4,8-dichloroquinoline
CID 43531951
7-Bromo-9-chloro-8-fluoro-4,5-dihydropyrrolo[1,2-a]quinoline
CID 70978072
5-Bromo-7-chloro-1-[4-(trifluoromethyl)phenyl]indole
CID 156881268
6-Bromo-8-chloroquinoline
CID 46739616
3,5-Dibromo-1-[(4-chlorophenyl)methyl]indole
CID 102364489
5-Bromo-1-[(3-chloro-2-fluorophenyl)methyl]indole
CID 102861501
5-Bromo-1-[(3-chloro-4-fluorophenyl)methyl]indole
CID 103041480
5-Bromo-1-[(5-chloro-2-fluorophenyl)methyl]indole
CID 103050123
1-[(4-Bromo-2-fluorophenyl)methyl]-7-chloroindole
CID 103474843
7-Chloro-1-[3-(2,2,2-trifluoroethoxy)propyl]indole
CID 103474848
1-[(2-Bromo-3-fluorophenyl)methyl]-7-chloroindole
CID 103474883

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-chloro-1-(oxan-4-yl)indole?
The IUPAC name of 5-bromo-7-chloro-1-(oxan-4-yl)indole (CID 58081132) is 5-bromo-7-chloro-1-(oxan-4-yl)indole.
What is the SMILES notation for 5-bromo-7-chloro-1-(oxan-4-yl)indole?
The canonical SMILES for 5-bromo-7-chloro-1-(oxan-4-yl)indole is Clc1cc(Br)cc2ccn(C3CCOCC3)c12.
What is the InChIKey of 5-bromo-7-chloro-1-(oxan-4-yl)indole?
The InChIKey is VWXQGKAIBOVQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO/c14-10-7-9-1-4-16(13(9)12(15)8-10)11-2-5-17-6-3-11/h1,4,7-8,11H,2-3,5-6H2.
What are the key properties of 5-bromo-7-chloro-1-(oxan-4-yl)indole?
5-bromo-7-chloro-1-(oxan-4-yl)indole has a molecular weight of 314.61 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-chloro-1-(oxan-4-yl)indole is sourced from PubChem (CID 58081132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).