(4-methylpiperidin-1-yl)-[5-methylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone

C24H33N3O4S — CID 11853591

IUPAC(4-methylpiperidin-1-yl)-[5-methylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone
SMILESCC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(C)(=O)=O)CCN(C3CCOCC3)C2)CC1
InChIInChI=1S/C24H33N3O4S/c1-17-5-10-25(11-6-17)24(28)18-3-4-22-20(15-18)21-16-26(19-8-13-31-14-9-19)12-7-23(21)27(22)32(2,29)30/h3-4,15,17,19H,5-14,16H2,1-2H3
InChIKeyGZBNSNLOUUIGBF-UHFFFAOYSA-N
MW459.61 g/mol
LogP2.86
Rot. Bonds3

About (4-methylpiperidin-1-yl)-[5-methylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone

(4-methylpiperidin-1-yl)-[5-methylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone (PubChem CID 11853591) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-[5-methylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-[5-methylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone
PubChem CID11853591
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Name(4-methylpiperidin-1-yl)-[5-methylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone
SMILESCC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(C)(=O)=O)CCN(C3CCOCC3)C2)CC1
InChIInChI=1S/C24H33N3O4S/c1-17-5-10-25(11-6-17)24(28)18-3-4-22-20(15-18)21-16-26(19-8-13-31-14-9-19)12-7-23(21)27(22)32(2,29)30/h3-4,15,17,19H,5-14,16H2,1-2H3
InChIKeyGZBNSNLOUUIGBF-UHFFFAOYSA-N
XLogP2.86
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-[5-methylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-[5-methylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone (CID 11853591) is (4-methylpiperidin-1-yl)-[5-methylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-[5-methylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-[5-methylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone is CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(C)(=O)=O)CCN(C3CCOCC3)C2)CC1.
What is the InChIKey of (4-methylpiperidin-1-yl)-[5-methylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone?
The InChIKey is GZBNSNLOUUIGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-17-5-10-25(11-6-17)24(28)18-3-4-22-20(15-18)21-16-26(19-8-13-31-14-9-19)12-7-23(21)27(22)32(2,29)30/h3-4,15,17,19H,5-14,16H2,1-2H3.
What are the key properties of (4-methylpiperidin-1-yl)-[5-methylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone?
(4-methylpiperidin-1-yl)-[5-methylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone has a molecular weight of 459.61 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-[5-methylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone is sourced from PubChem (CID 11853591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).