2-(5-cyano-6-fluoro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid

C18H19FN2O3 — CID 5273767

IUPAC2-(5-cyano-6-fluoro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
SMILESCCCC1(CC(=O)O)OCCc2c1[nH]c1c(C)cc(F)c(C#N)c21
InChIInChI=1S/C18H19FN2O3/c1-3-5-18(8-14(22)23)17-11(4-6-24-18)15-12(9-20)13(19)7-10(2)16(15)21-17/h7,21H,3-6,8H2,1-2H3,(H,22,23)
InChIKeyBLMMDSMMSYATKY-UHFFFAOYSA-N
MW330.36 g/mol
LogP3.53
Rot. Bonds4

About 2-(5-cyano-6-fluoro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid

2-(5-cyano-6-fluoro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid (PubChem CID 5273767) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is 2-(5-cyano-6-fluoro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5-cyano-6-fluoro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
PubChem CID5273767
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name2-(5-cyano-6-fluoro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
SMILESCCCC1(CC(=O)O)OCCc2c1[nH]c1c(C)cc(F)c(C#N)c21
InChIInChI=1S/C18H19FN2O3/c1-3-5-18(8-14(22)23)17-11(4-6-24-18)15-12(9-20)13(19)7-10(2)16(15)21-17/h7,21H,3-6,8H2,1-2H3,(H,22,23)
InChIKeyBLMMDSMMSYATKY-UHFFFAOYSA-N
XLogP3.53
TPSA86.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-6-fluoro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
The IUPAC name of 2-(5-cyano-6-fluoro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid (CID 5273767) is 2-(5-cyano-6-fluoro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid.
What is the SMILES notation for 2-(5-cyano-6-fluoro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
The canonical SMILES for 2-(5-cyano-6-fluoro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid is CCCC1(CC(=O)O)OCCc2c1[nH]c1c(C)cc(F)c(C#N)c21.
What is the InChIKey of 2-(5-cyano-6-fluoro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
The InChIKey is BLMMDSMMSYATKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-3-5-18(8-14(22)23)17-11(4-6-24-18)15-12(9-20)13(19)7-10(2)16(15)21-17/h7,21H,3-6,8H2,1-2H3,(H,22,23).
What are the key properties of 2-(5-cyano-6-fluoro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
2-(5-cyano-6-fluoro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid has a molecular weight of 330.36 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-6-fluoro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid is sourced from PubChem (CID 5273767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).