2-[3-(benzenesulfonyl)quinolin-8-yl]-1,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole

C26H29N3O2S — CID 68728197

IUPAC2-[3-(benzenesulfonyl)quinolin-8-yl]-1,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole
SMILESO=S(=O)(c1ccccc1)c1cnc2c(N3CCC4NC5CCCCC5C4C3)cccc2c1
InChIInChI=1S/C26H29N3O2S/c30-32(31,19-8-2-1-3-9-19)20-15-18-7-6-12-25(26(18)27-16-20)29-14-13-24-22(17-29)21-10-4-5-11-23(21)28-24/h1-3,6-9,12,15-16,21-24,28H,4-5,10-11,13-14,17H2
InChIKeyKLFYHYCCNSXEKH-UHFFFAOYSA-N
MW447.60 g/mol
LogP4.42
Rot. Bonds3

About 2-[3-(benzenesulfonyl)quinolin-8-yl]-1,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole

2-[3-(benzenesulfonyl)quinolin-8-yl]-1,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole (PubChem CID 68728197) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)quinolin-8-yl]-1,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)quinolin-8-yl]-1,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole
PubChem CID68728197
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC Name2-[3-(benzenesulfonyl)quinolin-8-yl]-1,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole
SMILESO=S(=O)(c1ccccc1)c1cnc2c(N3CCC4NC5CCCCC5C4C3)cccc2c1
InChIInChI=1S/C26H29N3O2S/c30-32(31,19-8-2-1-3-9-19)20-15-18-7-6-12-25(26(18)27-16-20)29-14-13-24-22(17-29)21-10-4-5-11-23(21)28-24/h1-3,6-9,12,15-16,21-24,28H,4-5,10-11,13-14,17H2
InChIKeyKLFYHYCCNSXEKH-UHFFFAOYSA-N
XLogP4.42
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-(benzenesulfonyl)quinolin-8-yl]-1,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)quinolin-8-yl]-1,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole?
The IUPAC name of 2-[3-(benzenesulfonyl)quinolin-8-yl]-1,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole (CID 68728197) is 2-[3-(benzenesulfonyl)quinolin-8-yl]-1,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole.
What is the SMILES notation for 2-[3-(benzenesulfonyl)quinolin-8-yl]-1,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole?
The canonical SMILES for 2-[3-(benzenesulfonyl)quinolin-8-yl]-1,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole is O=S(=O)(c1ccccc1)c1cnc2c(N3CCC4NC5CCCCC5C4C3)cccc2c1.
What is the InChIKey of 2-[3-(benzenesulfonyl)quinolin-8-yl]-1,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole?
The InChIKey is KLFYHYCCNSXEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c30-32(31,19-8-2-1-3-9-19)20-15-18-7-6-12-25(26(18)27-16-20)29-14-13-24-22(17-29)21-10-4-5-11-23(21)28-24/h1-3,6-9,12,15-16,21-24,28H,4-5,10-11,13-14,17H2.
What are the key properties of 2-[3-(benzenesulfonyl)quinolin-8-yl]-1,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole?
2-[3-(benzenesulfonyl)quinolin-8-yl]-1,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole has a molecular weight of 447.60 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)quinolin-8-yl]-1,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole is sourced from PubChem (CID 68728197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).