2-methyl-3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-4-yl]propanoic acid

C18H25NO3 — CID 115106195

IUPAC2-methyl-3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-4-yl]propanoic acid
SMILESCC(Cc1cccc2c1CCN2CC1CCOCC1)C(=O)O
InChIInChI=1S/C18H25NO3/c1-13(18(20)21)11-15-3-2-4-17-16(15)5-8-19(17)12-14-6-9-22-10-7-14/h2-4,13-14H,5-12H2,1H3,(H,20,21)
InChIKeyDLCVTYBWUHKXQQ-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.74
Rot. Bonds5

About 2-methyl-3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-4-yl]propanoic acid

2-methyl-3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-4-yl]propanoic acid (PubChem CID 115106195) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-methyl-3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-4-yl]propanoic acid
PubChem CID115106195
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name2-methyl-3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-4-yl]propanoic acid
SMILESCC(Cc1cccc2c1CCN2CC1CCOCC1)C(=O)O
InChIInChI=1S/C18H25NO3/c1-13(18(20)21)11-15-3-2-4-17-16(15)5-8-19(17)12-14-6-9-22-10-7-14/h2-4,13-14H,5-12H2,1H3,(H,20,21)
InChIKeyDLCVTYBWUHKXQQ-UHFFFAOYSA-N
XLogP2.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-4-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-4-yl]propanoic acid (CID 115106195) is 2-methyl-3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-4-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-4-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-4-yl]propanoic acid is CC(Cc1cccc2c1CCN2CC1CCOCC1)C(=O)O.
What is the InChIKey of 2-methyl-3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-4-yl]propanoic acid?
The InChIKey is DLCVTYBWUHKXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-13(18(20)21)11-15-3-2-4-17-16(15)5-8-19(17)12-14-6-9-22-10-7-14/h2-4,13-14H,5-12H2,1H3,(H,20,21).
What are the key properties of 2-methyl-3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-4-yl]propanoic acid?
2-methyl-3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-4-yl]propanoic acid has a molecular weight of 303.40 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-4-yl]propanoic acid is sourced from PubChem (CID 115106195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).