5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid

C19H24N2O5S — CID 69216862

IUPAC5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)O)ccc31)CN(C1CCOCC1)CC2
InChIInChI=1S/C19H24N2O5S/c1-2-27(24,25)21-17-4-3-13(19(22)23)11-15(17)16-12-20(8-5-18(16)21)14-6-9-26-10-7-14/h3-4,11,14H,2,5-10,12H2,1H3,(H,22,23)
InChIKeyQMOFJJDDGSWBHC-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.07
Rot. Bonds4

About 5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid

5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid (PubChem CID 69216862) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is 5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid.

Molecular Properties

Compound Name5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
PubChem CID69216862
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Name5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)O)ccc31)CN(C1CCOCC1)CC2
InChIInChI=1S/C19H24N2O5S/c1-2-27(24,25)21-17-4-3-13(19(22)23)11-15(17)16-12-20(8-5-18(16)21)14-6-9-26-10-7-14/h3-4,11,14H,2,5-10,12H2,1H3,(H,22,23)
InChIKeyQMOFJJDDGSWBHC-UHFFFAOYSA-N
XLogP2.07
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid?
The IUPAC name of 5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid (CID 69216862) is 5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid.
What is the SMILES notation for 5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid?
The canonical SMILES for 5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid is CCS(=O)(=O)n1c2c(c3cc(C(=O)O)ccc31)CN(C1CCOCC1)CC2.
What is the InChIKey of 5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid?
The InChIKey is QMOFJJDDGSWBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-2-27(24,25)21-17-4-3-13(19(22)23)11-15(17)16-12-20(8-5-18(16)21)14-6-9-26-10-7-14/h3-4,11,14H,2,5-10,12H2,1H3,(H,22,23).
What are the key properties of 5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid?
5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid has a molecular weight of 392.48 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid is sourced from PubChem (CID 69216862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).