3-(1,5-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)propanoic acid

C18H23NO3 — CID 70534137

IUPAC3-(1,5-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)propanoic acid
SMILESCCc1cccc2[nH]c3c(c12)CCOC3(CC)CCC(=O)O
InChIInChI=1S/C18H23NO3/c1-3-12-6-5-7-14-16(12)13-9-11-22-18(4-2,17(13)19-14)10-8-15(20)21/h5-7,19H,3-4,8-11H2,1-2H3,(H,20,21)
InChIKeyGFJUUNQXSZHYBH-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.77
Rot. Bonds5

About 3-(1,5-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)propanoic acid

3-(1,5-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)propanoic acid (PubChem CID 70534137) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-(1,5-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,5-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)propanoic acid
PubChem CID70534137
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name3-(1,5-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)propanoic acid
SMILESCCc1cccc2[nH]c3c(c12)CCOC3(CC)CCC(=O)O
InChIInChI=1S/C18H23NO3/c1-3-12-6-5-7-14-16(12)13-9-11-22-18(4-2,17(13)19-14)10-8-15(20)21/h5-7,19H,3-4,8-11H2,1-2H3,(H,20,21)
InChIKeyGFJUUNQXSZHYBH-UHFFFAOYSA-N
XLogP3.77
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1,5-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)propanoic acid?
The IUPAC name of 3-(1,5-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)propanoic acid (CID 70534137) is 3-(1,5-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)propanoic acid.
What is the SMILES notation for 3-(1,5-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)propanoic acid?
The canonical SMILES for 3-(1,5-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)propanoic acid is CCc1cccc2[nH]c3c(c12)CCOC3(CC)CCC(=O)O.
What is the InChIKey of 3-(1,5-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)propanoic acid?
The InChIKey is GFJUUNQXSZHYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-3-12-6-5-7-14-16(12)13-9-11-22-18(4-2,17(13)19-14)10-8-15(20)21/h5-7,19H,3-4,8-11H2,1-2H3,(H,20,21).
What are the key properties of 3-(1,5-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)propanoic acid?
3-(1,5-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)propanoic acid has a molecular weight of 301.39 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)propanoic acid is sourced from PubChem (CID 70534137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).