ethane;methyl 5-methylsulfinyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate

C21H30N2O4S — CID 143647993

IUPACethane;methyl 5-methylsulfinyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate
SMILESCC.COC(=O)c1ccc2c(c1)c1c(n2S(C)=O)CCN(C2CCOCC2)C1
InChIInChI=1S/C19H24N2O4S.C2H6/c1-24-19(22)13-3-4-17-15(11-13)16-12-20(14-6-9-25-10-7-14)8-5-18(16)21(17)26(2)23;1-2/h3-4,11,14H,5-10,12H2,1-2H3;1-2H3
InChIKeyFJIXXKZRHNZWAR-UHFFFAOYSA-N
MW406.55 g/mol
LogP3.13
Rot. Bonds3

About ethane;methyl 5-methylsulfinyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate

ethane;methyl 5-methylsulfinyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate (PubChem CID 143647993) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is ethane;methyl 5-methylsulfinyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate.

Molecular Properties

Compound Nameethane;methyl 5-methylsulfinyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate
PubChem CID143647993
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC Nameethane;methyl 5-methylsulfinyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate
SMILESCC.COC(=O)c1ccc2c(c1)c1c(n2S(C)=O)CCN(C2CCOCC2)C1
InChIInChI=1S/C19H24N2O4S.C2H6/c1-24-19(22)13-3-4-17-15(11-13)16-12-20(14-6-9-25-10-7-14)8-5-18(16)21(17)26(2)23;1-2/h3-4,11,14H,5-10,12H2,1-2H3;1-2H3
InChIKeyFJIXXKZRHNZWAR-UHFFFAOYSA-N
XLogP3.13
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-methylsulfinyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate?
The IUPAC name of ethane;methyl 5-methylsulfinyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate (CID 143647993) is ethane;methyl 5-methylsulfinyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate.
What is the SMILES notation for ethane;methyl 5-methylsulfinyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate?
The canonical SMILES for ethane;methyl 5-methylsulfinyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate is CC.COC(=O)c1ccc2c(c1)c1c(n2S(C)=O)CCN(C2CCOCC2)C1.
What is the InChIKey of ethane;methyl 5-methylsulfinyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate?
The InChIKey is FJIXXKZRHNZWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S.C2H6/c1-24-19(22)13-3-4-17-15(11-13)16-12-20(14-6-9-25-10-7-14)8-5-18(16)21(17)26(2)23;1-2/h3-4,11,14H,5-10,12H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 5-methylsulfinyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate?
ethane;methyl 5-methylsulfinyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate has a molecular weight of 406.55 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-methylsulfinyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate is sourced from PubChem (CID 143647993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).