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

C25H35N3O4S — CID 11853588

IUPAC(4-methylpiperidin-1-yl)-[2-(oxolan-3-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(C1CCOC1)CC2
InChIInChI=1S/C25H35N3O4S/c1-3-14-33(30,31)28-23-5-4-19(25(29)26-10-6-18(2)7-11-26)15-21(23)22-16-27(12-8-24(22)28)20-9-13-32-17-20/h4-5,15,18,20H,3,6-14,16-17H2,1-2H3
InChIKeyWQKRVODUOZJARR-UHFFFAOYSA-N
MW473.64 g/mol
LogP3.25
Rot. Bonds5

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

(4-methylpiperidin-1-yl)-[2-(oxolan-3-yl)-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone (PubChem CID 11853588) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-[2-(oxolan-3-yl)-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-[2-(oxolan-3-yl)-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone
PubChem CID11853588
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC Name(4-methylpiperidin-1-yl)-[2-(oxolan-3-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(C1CCOC1)CC2
InChIInChI=1S/C25H35N3O4S/c1-3-14-33(30,31)28-23-5-4-19(25(29)26-10-6-18(2)7-11-26)15-21(23)22-16-27(12-8-24(22)28)20-9-13-32-17-20/h4-5,15,18,20H,3,6-14,16-17H2,1-2H3
InChIKeyWQKRVODUOZJARR-UHFFFAOYSA-N
XLogP3.25
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 53.25
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-(oxolan-3-yl)-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-[2-(oxolan-3-yl)-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone (CID 11853588) is (4-methylpiperidin-1-yl)-[2-(oxolan-3-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-(oxolan-3-yl)-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-[2-(oxolan-3-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(C1CCOC1)CC2.
What is the InChIKey of (4-methylpiperidin-1-yl)-[2-(oxolan-3-yl)-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone?
The InChIKey is WQKRVODUOZJARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-3-14-33(30,31)28-23-5-4-19(25(29)26-10-6-18(2)7-11-26)15-21(23)22-16-27(12-8-24(22)28)20-9-13-32-17-20/h4-5,15,18,20H,3,6-14,16-17H2,1-2H3.
What are the key properties of (4-methylpiperidin-1-yl)-[2-(oxolan-3-yl)-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone?
(4-methylpiperidin-1-yl)-[2-(oxolan-3-yl)-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone has a molecular weight of 473.64 g/mol, XLogP of 3.25, 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-(oxolan-3-yl)-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone is sourced from PubChem (CID 11853588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).