2-[5-cyano-8-methyl-1-(methylsulfanylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid

C17H18N2O3S — CID 21099060

IUPAC2-[5-cyano-8-methyl-1-(methylsulfanylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
SMILESCSCC1(CC(=O)O)OCCc2c1[nH]c1c(C)ccc(C#N)c21
InChIInChI=1S/C17H18N2O3S/c1-10-3-4-11(8-18)14-12-5-6-22-17(9-23-2,7-13(20)21)16(12)19-15(10)14/h3-4,19H,5-7,9H2,1-2H3,(H,20,21)
InChIKeyRMODTSNWTVHEIM-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.95
Rot. Bonds4

About 2-[5-cyano-8-methyl-1-(methylsulfanylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid

2-[5-cyano-8-methyl-1-(methylsulfanylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid (PubChem CID 21099060) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-[5-cyano-8-methyl-1-(methylsulfanylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-cyano-8-methyl-1-(methylsulfanylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
PubChem CID21099060
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name2-[5-cyano-8-methyl-1-(methylsulfanylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
SMILESCSCC1(CC(=O)O)OCCc2c1[nH]c1c(C)ccc(C#N)c21
InChIInChI=1S/C17H18N2O3S/c1-10-3-4-11(8-18)14-12-5-6-22-17(9-23-2,7-13(20)21)16(12)19-15(10)14/h3-4,19H,5-7,9H2,1-2H3,(H,20,21)
InChIKeyRMODTSNWTVHEIM-UHFFFAOYSA-N
XLogP2.95
TPSA86.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-8-methyl-1-(methylsulfanylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-cyano-8-methyl-1-(methylsulfanylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid (CID 21099060) is 2-[5-cyano-8-methyl-1-(methylsulfanylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-cyano-8-methyl-1-(methylsulfanylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-cyano-8-methyl-1-(methylsulfanylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid is CSCC1(CC(=O)O)OCCc2c1[nH]c1c(C)ccc(C#N)c21.
What is the InChIKey of 2-[5-cyano-8-methyl-1-(methylsulfanylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The InChIKey is RMODTSNWTVHEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-10-3-4-11(8-18)14-12-5-6-22-17(9-23-2,7-13(20)21)16(12)19-15(10)14/h3-4,19H,5-7,9H2,1-2H3,(H,20,21).
What are the key properties of 2-[5-cyano-8-methyl-1-(methylsulfanylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
2-[5-cyano-8-methyl-1-(methylsulfanylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid has a molecular weight of 330.41 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-8-methyl-1-(methylsulfanylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid is sourced from PubChem (CID 21099060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).