2-methyl-3-[1-(oxan-4-ylmethyl)indol-7-yl]propanoic acid

C18H23NO3 — CID 115106617

IUPAC2-methyl-3-[1-(oxan-4-ylmethyl)indol-7-yl]propanoic acid
SMILESCC(Cc1cccc2ccn(CC3CCOCC3)c12)C(=O)O
InChIInChI=1S/C18H23NO3/c1-13(18(20)21)11-16-4-2-3-15-5-8-19(17(15)16)12-14-6-9-22-10-7-14/h2-5,8,13-14H,6-7,9-12H2,1H3,(H,20,21)
InChIKeyLEFKLKBPPQNSNU-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.33
Rot. Bonds5

About 2-methyl-3-[1-(oxan-4-ylmethyl)indol-7-yl]propanoic acid

2-methyl-3-[1-(oxan-4-ylmethyl)indol-7-yl]propanoic acid (PubChem CID 115106617) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-methyl-3-[1-(oxan-4-ylmethyl)indol-7-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[1-(oxan-4-ylmethyl)indol-7-yl]propanoic acid
PubChem CID115106617
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name2-methyl-3-[1-(oxan-4-ylmethyl)indol-7-yl]propanoic acid
SMILESCC(Cc1cccc2ccn(CC3CCOCC3)c12)C(=O)O
InChIInChI=1S/C18H23NO3/c1-13(18(20)21)11-16-4-2-3-15-5-8-19(17(15)16)12-14-6-9-22-10-7-14/h2-5,8,13-14H,6-7,9-12H2,1H3,(H,20,21)
InChIKeyLEFKLKBPPQNSNU-UHFFFAOYSA-N
XLogP3.33
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-ethylindol-7-yl)-2-methylpropanoic acid
CID 115106604
1-[1-(cyclopentylmethyl)indol-7-yl]propan-2-ol
CID 115106495
2-methyl-3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-4-yl]propanoic acid
CID 115106195
2-[1-(cyclopentylmethyl)indol-7-yl]acetic acid
CID 115106599
2-[1-(cyclopentylmethyl)indol-7-yl]propanoic acid
CID 115106600
3-[1-(cyclobutylmethyl)indol-7-yl]propanoic acid
CID 115106612
1-[1-(cyclopropylmethyl)indol-7-yl]ethanone
CID 115106582
3-[1-(cyclopropylmethyl)-2,3-dihydroindol-7-yl]-2-methylpropanoic acid
CID 115105719
1-[1-(cyclopropylmethyl)indol-7-yl]ethanamine
CID 115106526
1-(oxolan-3-ylmethyl)indol-7-amine
CID 114935808
2-methyl-3-[2-(oxolan-3-yl)phenyl]propanoic acid
CID 83841508
1-(oxan-4-ylmethyl)indole-4-carboxylic acid
CID 62385888

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[1-(oxan-4-ylmethyl)indol-7-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[1-(oxan-4-ylmethyl)indol-7-yl]propanoic acid (CID 115106617) is 2-methyl-3-[1-(oxan-4-ylmethyl)indol-7-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[1-(oxan-4-ylmethyl)indol-7-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[1-(oxan-4-ylmethyl)indol-7-yl]propanoic acid is CC(Cc1cccc2ccn(CC3CCOCC3)c12)C(=O)O.
What is the InChIKey of 2-methyl-3-[1-(oxan-4-ylmethyl)indol-7-yl]propanoic acid?
The InChIKey is LEFKLKBPPQNSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-13(18(20)21)11-16-4-2-3-15-5-8-19(17(15)16)12-14-6-9-22-10-7-14/h2-5,8,13-14H,6-7,9-12H2,1H3,(H,20,21).
What are the key properties of 2-methyl-3-[1-(oxan-4-ylmethyl)indol-7-yl]propanoic acid?
2-methyl-3-[1-(oxan-4-ylmethyl)indol-7-yl]propanoic acid has a molecular weight of 301.39 g/mol, XLogP of 3.33, 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)indol-7-yl]propanoic acid is sourced from PubChem (CID 115106617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).