6-(1-benzothiophen-2-yl)-3-bromo-10-chloro-6H-indolo[1,2-c][1,3]benzoxazine

C23H13BrClNOS — CID 66837440

IUPAC6-(1-benzothiophen-2-yl)-3-bromo-10-chloro-6H-indolo[1,2-c][1,3]benzoxazine
SMILESClc1ccc2c(c1)cc1n2C(c2cc3ccccc3s2)Oc2cc(Br)ccc2-1
InChIInChI=1S/C23H13BrClNOS/c24-15-5-7-17-19-10-14-9-16(25)6-8-18(14)26(19)23(27-20(17)12-15)22-11-13-3-1-2-4-21(13)28-22/h1-12,23H
InChIKeyPCMHIRHMLKCCSY-UHFFFAOYSA-N
MW466.79 g/mol
LogP7.88
Rot. Bonds1

About 6-(1-benzothiophen-2-yl)-3-bromo-10-chloro-6H-indolo[1,2-c][1,3]benzoxazine

6-(1-benzothiophen-2-yl)-3-bromo-10-chloro-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 66837440) has the molecular formula C23H13BrClNOS and a molecular weight of 466.79 g/mol. Its IUPAC name is 6-(1-benzothiophen-2-yl)-3-bromo-10-chloro-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

Compound Name6-(1-benzothiophen-2-yl)-3-bromo-10-chloro-6H-indolo[1,2-c][1,3]benzoxazine
PubChem CID66837440
Molecular FormulaC23H13BrClNOS
Molecular Weight466.79 g/mol
Exact Mass464.96
IUPAC Name6-(1-benzothiophen-2-yl)-3-bromo-10-chloro-6H-indolo[1,2-c][1,3]benzoxazine
SMILESClc1ccc2c(c1)cc1n2C(c2cc3ccccc3s2)Oc2cc(Br)ccc2-1
InChIInChI=1S/C23H13BrClNOS/c24-15-5-7-17-19-10-14-9-16(25)6-8-18(14)26(19)23(27-20(17)12-15)22-11-13-3-1-2-4-21(13)28-22/h1-12,23H
InChIKeyPCMHIRHMLKCCSY-UHFFFAOYSA-N
XLogP7.88
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.79
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzothiophen-2-yl)-3-bromo-10-chloro-6H-indolo[1,2-c][1,3]benzoxazine?
The IUPAC name of 6-(1-benzothiophen-2-yl)-3-bromo-10-chloro-6H-indolo[1,2-c][1,3]benzoxazine (CID 66837440) is 6-(1-benzothiophen-2-yl)-3-bromo-10-chloro-6H-indolo[1,2-c][1,3]benzoxazine.
What is the SMILES notation for 6-(1-benzothiophen-2-yl)-3-bromo-10-chloro-6H-indolo[1,2-c][1,3]benzoxazine?
The canonical SMILES for 6-(1-benzothiophen-2-yl)-3-bromo-10-chloro-6H-indolo[1,2-c][1,3]benzoxazine is Clc1ccc2c(c1)cc1n2C(c2cc3ccccc3s2)Oc2cc(Br)ccc2-1.
What is the InChIKey of 6-(1-benzothiophen-2-yl)-3-bromo-10-chloro-6H-indolo[1,2-c][1,3]benzoxazine?
The InChIKey is PCMHIRHMLKCCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13BrClNOS/c24-15-5-7-17-19-10-14-9-16(25)6-8-18(14)26(19)23(27-20(17)12-15)22-11-13-3-1-2-4-21(13)28-22/h1-12,23H.
What are the key properties of 6-(1-benzothiophen-2-yl)-3-bromo-10-chloro-6H-indolo[1,2-c][1,3]benzoxazine?
6-(1-benzothiophen-2-yl)-3-bromo-10-chloro-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 466.79 g/mol, XLogP of 7.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzothiophen-2-yl)-3-bromo-10-chloro-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 66837440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).