3-bromo-7-methylsulfinyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole

C24H23BrN2O2S — CID 118196415

IUPAC3-bromo-7-methylsulfinyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
SMILESCS(=O)c1ccc2c3ncc(Br)cc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C24H23BrN2O2S/c1-30(28)19-7-8-20-21(14-19)27(22-13-18(25)15-26-23(20)22)24(16-5-3-2-4-6-16)17-9-11-29-12-10-17/h2-8,13-15,17,24H,9-12H2,1H3
InChIKeyXRBMBRNLJXCVSJ-UHFFFAOYSA-N
MW483.43 g/mol
LogP5.71
Rot. Bonds4

About 3-bromo-7-methylsulfinyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole

3-bromo-7-methylsulfinyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (PubChem CID 118196415) has the molecular formula C24H23BrN2O2S and a molecular weight of 483.43 g/mol. Its IUPAC name is 3-bromo-7-methylsulfinyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name3-bromo-7-methylsulfinyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
PubChem CID118196415
Molecular FormulaC24H23BrN2O2S
Molecular Weight483.43 g/mol
Exact Mass482.07
IUPAC Name3-bromo-7-methylsulfinyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
SMILESCS(=O)c1ccc2c3ncc(Br)cc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C24H23BrN2O2S/c1-30(28)19-7-8-20-21(14-19)27(22-13-18(25)15-26-23(20)22)24(16-5-3-2-4-6-16)17-9-11-29-12-10-17/h2-8,13-15,17,24H,9-12H2,1H3
InChIKeyXRBMBRNLJXCVSJ-UHFFFAOYSA-N
XLogP5.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.43
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-dimethyltriazol-4-yl)-7-[(S)-methylsulfinyl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 175221412
3-bromo-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole
CID 122689843
10-bromo-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
CID 155662217
13-bromo-7-fluoro-16-[oxan-4-yl(phenyl)methyl]-11,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10(15),11,13-hexaen-5-one
CID 155702258
methyl 5-bromo-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate
CID 122686569
methyl 10-bromo-5-fluoro-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate
CID 155662264
1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone
CID 118196440
methyl 10-bromo-5-methyl-7-[(S)-oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate
CID 155662298
5-[oxan-4-yl(phenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole-7-carboxylic acid
CID 154501999
methyl 5-bromo-13-methoxy-8-[oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate
CID 122687323
methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate
CID 121412184
2-[2-acetyloxy-3-bromo-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]acetic acid
CID 155166462

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-methylsulfinyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The IUPAC name of 3-bromo-7-methylsulfinyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (CID 118196415) is 3-bromo-7-methylsulfinyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole.
What is the SMILES notation for 3-bromo-7-methylsulfinyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The canonical SMILES for 3-bromo-7-methylsulfinyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is CS(=O)c1ccc2c3ncc(Br)cc3n(C(c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 3-bromo-7-methylsulfinyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The InChIKey is XRBMBRNLJXCVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O2S/c1-30(28)19-7-8-20-21(14-19)27(22-13-18(25)15-26-23(20)22)24(16-5-3-2-4-6-16)17-9-11-29-12-10-17/h2-8,13-15,17,24H,9-12H2,1H3.
What are the key properties of 3-bromo-7-methylsulfinyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
3-bromo-7-methylsulfinyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole has a molecular weight of 483.43 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-methylsulfinyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is sourced from PubChem (CID 118196415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).