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

C26H37N3O4S — CID 11853349

IUPAC(4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone
SMILESCCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
InChIInChI=1S/C26H37N3O4S/c1-3-16-34(31,32)29-24-5-4-20(26(30)27-11-6-19(2)7-12-27)17-22(24)23-18-28(13-8-25(23)29)21-9-14-33-15-10-21/h4-5,17,19,21H,3,6-16,18H2,1-2H3
InChIKeyLCLHWAFOYICJIC-UHFFFAOYSA-N
MW487.67 g/mol
LogP3.64
Rot. Bonds5

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

(4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone (PubChem CID 11853349) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone
PubChem CID11853349
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC Name(4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone
SMILESCCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
InChIInChI=1S/C26H37N3O4S/c1-3-16-34(31,32)29-24-5-4-20(26(30)27-11-6-19(2)7-12-27)17-22(24)23-18-28(13-8-25(23)29)21-9-14-33-15-10-21/h4-5,17,19,21H,3,6-16,18H2,1-2H3
InChIKeyLCLHWAFOYICJIC-UHFFFAOYSA-N
XLogP3.64
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 53.64
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)-[2-(oxan-4-yl)-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone (CID 11853349) is (4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone is CCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2.
What is the InChIKey of (4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone?
The InChIKey is LCLHWAFOYICJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-3-16-34(31,32)29-24-5-4-20(26(30)27-11-6-19(2)7-12-27)17-22(24)23-18-28(13-8-25(23)29)21-9-14-33-15-10-21/h4-5,17,19,21H,3,6-16,18H2,1-2H3.
What are the key properties of (4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone?
(4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone has a molecular weight of 487.67 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone is sourced from PubChem (CID 11853349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).