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

C18H20N2O3 — CID 3013096

IUPAC2-[(1R)-5-cyano-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
SMILESCCC[C@]1(CC(=O)O)OCCc2c1[nH]c1c(C)ccc(C#N)c21
InChIInChI=1S/C18H20N2O3/c1-3-7-18(9-14(21)22)17-13(6-8-23-18)15-12(10-19)5-4-11(2)16(15)20-17/h4-5,20H,3,6-9H2,1-2H3,(H,21,22)/t18-/m1/s1
InChIKeyJXZYSNWHGBGZAI-GOSISDBHSA-N
MW312.37 g/mol
LogP3.39
Rot. Bonds4

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

2-[(1R)-5-cyano-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid (PubChem CID 3013096) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-[(1R)-5-cyano-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R)-5-cyano-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
PubChem CID3013096
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name2-[(1R)-5-cyano-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
SMILESCCC[C@]1(CC(=O)O)OCCc2c1[nH]c1c(C)ccc(C#N)c21
InChIInChI=1S/C18H20N2O3/c1-3-7-18(9-14(21)22)17-13(6-8-23-18)15-12(10-19)5-4-11(2)16(15)20-17/h4-5,20H,3,6-9H2,1-2H3,(H,21,22)/t18-/m1/s1
InChIKeyJXZYSNWHGBGZAI-GOSISDBHSA-N
XLogP3.39
TPSA86.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-5-cyano-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The IUPAC name of 2-[(1R)-5-cyano-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid (CID 3013096) is 2-[(1R)-5-cyano-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R)-5-cyano-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The canonical SMILES for 2-[(1R)-5-cyano-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid is CCC[C@]1(CC(=O)O)OCCc2c1[nH]c1c(C)ccc(C#N)c21.
What is the InChIKey of 2-[(1R)-5-cyano-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The InChIKey is JXZYSNWHGBGZAI-GOSISDBHSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-3-7-18(9-14(21)22)17-13(6-8-23-18)15-12(10-19)5-4-11(2)16(15)20-17/h4-5,20H,3,6-9H2,1-2H3,(H,21,22)/t18-/m1/s1.
What are the key properties of 2-[(1R)-5-cyano-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
2-[(1R)-5-cyano-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid has a molecular weight of 312.37 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-5-cyano-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid is sourced from PubChem (CID 3013096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).