9-(benzenesulfonyl)-7-methoxy-1-methylpyrido[3,4-b]indole

C19H16N2O3S — CID 135060517

IUPAC9-(benzenesulfonyl)-7-methoxy-1-methylpyrido[3,4-b]indole
SMILESCOc1ccc2c3ccnc(C)c3n(S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C19H16N2O3S/c1-13-19-17(10-11-20-13)16-9-8-14(24-2)12-18(16)21(19)25(22,23)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeyHEQHDLBMJBTFFO-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.74
Rot. Bonds3

About 9-(benzenesulfonyl)-7-methoxy-1-methylpyrido[3,4-b]indole

9-(benzenesulfonyl)-7-methoxy-1-methylpyrido[3,4-b]indole (PubChem CID 135060517) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-7-methoxy-1-methylpyrido[3,4-b]indole.

Molecular Properties

Compound Name9-(benzenesulfonyl)-7-methoxy-1-methylpyrido[3,4-b]indole
PubChem CID135060517
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name9-(benzenesulfonyl)-7-methoxy-1-methylpyrido[3,4-b]indole
SMILESCOc1ccc2c3ccnc(C)c3n(S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C19H16N2O3S/c1-13-19-17(10-11-20-13)16-9-8-14(24-2)12-18(16)21(19)25(22,23)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeyHEQHDLBMJBTFFO-UHFFFAOYSA-N
XLogP3.74
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-7-methoxy-1-methylpyrido[3,4-b]indole?
The IUPAC name of 9-(benzenesulfonyl)-7-methoxy-1-methylpyrido[3,4-b]indole (CID 135060517) is 9-(benzenesulfonyl)-7-methoxy-1-methylpyrido[3,4-b]indole.
What is the SMILES notation for 9-(benzenesulfonyl)-7-methoxy-1-methylpyrido[3,4-b]indole?
The canonical SMILES for 9-(benzenesulfonyl)-7-methoxy-1-methylpyrido[3,4-b]indole is COc1ccc2c3ccnc(C)c3n(S(=O)(=O)c3ccccc3)c2c1.
What is the InChIKey of 9-(benzenesulfonyl)-7-methoxy-1-methylpyrido[3,4-b]indole?
The InChIKey is HEQHDLBMJBTFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-13-19-17(10-11-20-13)16-9-8-14(24-2)12-18(16)21(19)25(22,23)15-6-4-3-5-7-15/h3-12H,1-2H3.
What are the key properties of 9-(benzenesulfonyl)-7-methoxy-1-methylpyrido[3,4-b]indole?
9-(benzenesulfonyl)-7-methoxy-1-methylpyrido[3,4-b]indole has a molecular weight of 352.42 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-7-methoxy-1-methylpyrido[3,4-b]indole is sourced from PubChem (CID 135060517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).