3-(6-bromo-1H-indol-3-yl)-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-1H-pyrazin-2-one;oxolane

C35H35BrN4O5S — CID 139116828

IUPAC3-(6-bromo-1H-indol-3-yl)-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-1H-pyrazin-2-one;oxolane
SMILESC1CCOC1.C1CCOC1.Cc1ccc(S(=O)(=O)n2cc(-c3cnc(-c4c[nH]c5cc(Br)ccc45)c(=O)[nH]3)c3ccccc32)cc1
InChIInChI=1S/C27H19BrN4O3S.2C4H8O/c1-16-6-9-18(10-7-16)36(34,35)32-15-22(20-4-2-3-5-25(20)32)24-14-30-26(27(33)31-24)21-13-29-23-12-17(28)8-11-19(21)23;2*1-2-4-5-3-1/h2-15,29H,1H3,(H,31,33);2*1-4H2
InChIKeyVUGWQCOLQLCGFC-UHFFFAOYSA-N
MW703.66 g/mol
LogP7.44
Rot. Bonds4

About 3-(6-bromo-1H-indol-3-yl)-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-1H-pyrazin-2-one;oxolane

3-(6-bromo-1H-indol-3-yl)-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-1H-pyrazin-2-one;oxolane (PubChem CID 139116828) has the molecular formula C35H35BrN4O5S and a molecular weight of 703.66 g/mol. Its IUPAC name is 3-(6-bromo-1H-indol-3-yl)-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-1H-pyrazin-2-one;oxolane.

Molecular Properties

Compound Name3-(6-bromo-1H-indol-3-yl)-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-1H-pyrazin-2-one;oxolane
PubChem CID139116828
Molecular FormulaC35H35BrN4O5S
Molecular Weight703.66 g/mol
Exact Mass702.15
IUPAC Name3-(6-bromo-1H-indol-3-yl)-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-1H-pyrazin-2-one;oxolane
SMILESC1CCOC1.C1CCOC1.Cc1ccc(S(=O)(=O)n2cc(-c3cnc(-c4c[nH]c5cc(Br)ccc45)c(=O)[nH]3)c3ccccc32)cc1
InChIInChI=1S/C27H19BrN4O3S.2C4H8O/c1-16-6-9-18(10-7-16)36(34,35)32-15-22(20-4-2-3-5-25(20)32)24-14-30-26(27(33)31-24)21-13-29-23-12-17(28)8-11-19(21)23;2*1-2-4-5-3-1/h2-15,29H,1H3,(H,31,33);2*1-4H2
InChIKeyVUGWQCOLQLCGFC-UHFFFAOYSA-N
XLogP7.44
TPSA119.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.66
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[2-[[3-(2-aminoethyl)-6-bromo-1H-indol-2-yl]-[1-(benzenesulfonyl)indol-3-yl]methyl]-6-bromo-1H-indol-3-yl]ethyl]-2,2,2-trifluoroacetamide
CID 44454668
tert-butyl N-[(1R)-2-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-1-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate
CID 16116628
(2R)-5-(6-bromo-1H-indol-3-yl)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-pyrazin-6-one
CID 11093464
(2S,3S)-2-(6-bromo-1H-indol-3-yl)-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 59249822
(2R,3R)-2-(6-bromo-1H-indol-3-yl)-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 66755095
(2R,3S)-2-(6-bromo-1H-indol-3-yl)-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 66755096
2-(6-bromo-1H-indol-3-yl)-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 66755097
2-(1H-indol-3-yl)acetamide;N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 66783092
(2S)-2-(6-bromo-1H-indol-3-yl)-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 70909420
2-[(4-bromophenyl)sulfonylamino]-3,5-bis(1H-indol-3-yl)pentanamide
CID 155168728
(2S)-N-[2-(4-bromophenyl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 155169049
N-[2-(4-bromophenyl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 155169051

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-1H-indol-3-yl)-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-1H-pyrazin-2-one;oxolane?
The IUPAC name of 3-(6-bromo-1H-indol-3-yl)-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-1H-pyrazin-2-one;oxolane (CID 139116828) is 3-(6-bromo-1H-indol-3-yl)-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-1H-pyrazin-2-one;oxolane.
What is the SMILES notation for 3-(6-bromo-1H-indol-3-yl)-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-1H-pyrazin-2-one;oxolane?
The canonical SMILES for 3-(6-bromo-1H-indol-3-yl)-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-1H-pyrazin-2-one;oxolane is C1CCOC1.C1CCOC1.Cc1ccc(S(=O)(=O)n2cc(-c3cnc(-c4c[nH]c5cc(Br)ccc45)c(=O)[nH]3)c3ccccc32)cc1.
What is the InChIKey of 3-(6-bromo-1H-indol-3-yl)-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-1H-pyrazin-2-one;oxolane?
The InChIKey is VUGWQCOLQLCGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrN4O3S.2C4H8O/c1-16-6-9-18(10-7-16)36(34,35)32-15-22(20-4-2-3-5-25(20)32)24-14-30-26(27(33)31-24)21-13-29-23-12-17(28)8-11-19(21)23;2*1-2-4-5-3-1/h2-15,29H,1H3,(H,31,33);2*1-4H2.
What are the key properties of 3-(6-bromo-1H-indol-3-yl)-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-1H-pyrazin-2-one;oxolane?
3-(6-bromo-1H-indol-3-yl)-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-1H-pyrazin-2-one;oxolane has a molecular weight of 703.66 g/mol, XLogP of 7.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-1H-indol-3-yl)-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-1H-pyrazin-2-one;oxolane is sourced from PubChem (CID 139116828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).