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

C24H33N3O4S — CID 57403138

IUPAC[5-ethylsulfonyl-2-(oxolan-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOC1)CC2
InChIInChI=1S/C24H33N3O4S/c1-3-32(29,30)27-22-5-4-18(24(28)25-10-6-17(2)7-11-25)14-20(22)21-15-26(12-8-23(21)27)19-9-13-31-16-19/h4-5,14,17,19H,3,6-13,15-16H2,1-2H3
InChIKeyOINCQRGOMJVZHD-UHFFFAOYSA-N
MW459.61 g/mol
LogP2.86
Rot. Bonds4

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

[5-ethylsulfonyl-2-(oxolan-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 57403138) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is [5-ethylsulfonyl-2-(oxolan-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-ethylsulfonyl-2-(oxolan-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID57403138
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Name[5-ethylsulfonyl-2-(oxolan-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOC1)CC2
InChIInChI=1S/C24H33N3O4S/c1-3-32(29,30)27-22-5-4-18(24(28)25-10-6-17(2)7-11-25)14-20(22)21-15-26(12-8-23(21)27)19-9-13-31-16-19/h4-5,14,17,19H,3,6-13,15-16H2,1-2H3
InChIKeyOINCQRGOMJVZHD-UHFFFAOYSA-N
XLogP2.86
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
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 [5-ethylsulfonyl-2-(oxolan-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [5-ethylsulfonyl-2-(oxolan-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone (CID 57403138) is [5-ethylsulfonyl-2-(oxolan-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-ethylsulfonyl-2-(oxolan-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [5-ethylsulfonyl-2-(oxolan-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone is CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOC1)CC2.
What is the InChIKey of [5-ethylsulfonyl-2-(oxolan-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is OINCQRGOMJVZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-3-32(29,30)27-22-5-4-18(24(28)25-10-6-17(2)7-11-25)14-20(22)21-15-26(12-8-23(21)27)19-9-13-31-16-19/h4-5,14,17,19H,3,6-13,15-16H2,1-2H3.
What are the key properties of [5-ethylsulfonyl-2-(oxolan-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?
[5-ethylsulfonyl-2-(oxolan-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 459.61 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethylsulfonyl-2-(oxolan-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 57403138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).