5-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylnaphthalen-1-yl)sulfinylindole

C24H22BrF2N3O2S — CID 144864092

IUPAC5-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylnaphthalen-1-yl)sulfinylindole
SMILESCOc1c(N2CCNCC2)cc(S(=O)n2cc(C(F)F)c3cc(Br)ccc32)c2ccccc12
InChIInChI=1S/C24H22BrF2N3O2S/c1-32-23-17-5-3-2-4-16(17)22(13-21(23)29-10-8-28-9-11-29)33(31)30-14-19(24(26)27)18-12-15(25)6-7-20(18)30/h2-7,12-14,24,28H,8-11H2,1H3
InChIKeyPOFOKAJCBAJIAX-UHFFFAOYSA-N
MW534.43 g/mol
LogP5.48
Rot. Bonds5

About 5-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylnaphthalen-1-yl)sulfinylindole

5-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylnaphthalen-1-yl)sulfinylindole (PubChem CID 144864092) has the molecular formula C24H22BrF2N3O2S and a molecular weight of 534.43 g/mol. Its IUPAC name is 5-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylnaphthalen-1-yl)sulfinylindole.

Molecular Properties

Compound Name5-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylnaphthalen-1-yl)sulfinylindole
PubChem CID144864092
Molecular FormulaC24H22BrF2N3O2S
Molecular Weight534.43 g/mol
Exact Mass533.06
IUPAC Name5-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylnaphthalen-1-yl)sulfinylindole
SMILESCOc1c(N2CCNCC2)cc(S(=O)n2cc(C(F)F)c3cc(Br)ccc32)c2ccccc12
InChIInChI=1S/C24H22BrF2N3O2S/c1-32-23-17-5-3-2-4-16(17)22(13-21(23)29-10-8-28-9-11-29)33(31)30-14-19(24(26)27)18-12-15(25)6-7-20(18)30/h2-7,12-14,24,28H,8-11H2,1H3
InChIKeyPOFOKAJCBAJIAX-UHFFFAOYSA-N
XLogP5.48
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.43
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfinylindole;ethane
CID 144864074
3-(difluoromethyl)-1-(3-fluorophenyl)sulfinyl-4-piperazin-1-ylindole
CID 144993583
6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindazole
CID 118181450
2,2,2-trichloro-1-[4-[4-[6-chloro-3-(difluoromethyl)indol-1-yl]sulfonyl-1-methoxynaphthalen-2-yl]piperazin-1-yl]ethanone
CID 122506147
6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole
CID 122520136
3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonyl-4-piperazin-1-ylindole
CID 118654355
1-[(4-bromophenyl)-(2,3-dimethoxyphenyl)methyl]piperazine
CID 3834286
1-[(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethyl]piperazine
CID 171181757
1-[(5-bromo-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
CID 5158278
1-[(S)-(5-bromo-2-methoxyphenyl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171275113
6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-4-ylphenyl)sulfonylindole
CID 118181457
1-[(1S)-1-(4-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171176088

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylnaphthalen-1-yl)sulfinylindole?
The IUPAC name of 5-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylnaphthalen-1-yl)sulfinylindole (CID 144864092) is 5-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylnaphthalen-1-yl)sulfinylindole.
What is the SMILES notation for 5-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylnaphthalen-1-yl)sulfinylindole?
The canonical SMILES for 5-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylnaphthalen-1-yl)sulfinylindole is COc1c(N2CCNCC2)cc(S(=O)n2cc(C(F)F)c3cc(Br)ccc32)c2ccccc12.
What is the InChIKey of 5-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylnaphthalen-1-yl)sulfinylindole?
The InChIKey is POFOKAJCBAJIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrF2N3O2S/c1-32-23-17-5-3-2-4-16(17)22(13-21(23)29-10-8-28-9-11-29)33(31)30-14-19(24(26)27)18-12-15(25)6-7-20(18)30/h2-7,12-14,24,28H,8-11H2,1H3.
What are the key properties of 5-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylnaphthalen-1-yl)sulfinylindole?
5-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylnaphthalen-1-yl)sulfinylindole has a molecular weight of 534.43 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylnaphthalen-1-yl)sulfinylindole is sourced from PubChem (CID 144864092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).