3-(1-ethyl-3-methylindol-4-yl)-2-methylpropanoic acid

C15H19NO2 — CID 117204516

IUPAC3-(1-ethyl-3-methylindol-4-yl)-2-methylpropanoic acid
SMILESCCn1cc(C)c2c(CC(C)C(=O)O)cccc21
InChIInChI=1S/C15H19NO2/c1-4-16-9-11(3)14-12(6-5-7-13(14)16)8-10(2)15(17)18/h5-7,9-10H,4,8H2,1-3H3,(H,17,18)
InChIKeyIUJZPWPMESKJGI-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.23
Rot. Bonds4

About 3-(1-ethyl-3-methylindol-4-yl)-2-methylpropanoic acid

3-(1-ethyl-3-methylindol-4-yl)-2-methylpropanoic acid (PubChem CID 117204516) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-(1-ethyl-3-methylindol-4-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(1-ethyl-3-methylindol-4-yl)-2-methylpropanoic acid
PubChem CID117204516
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name3-(1-ethyl-3-methylindol-4-yl)-2-methylpropanoic acid
SMILESCCn1cc(C)c2c(CC(C)C(=O)O)cccc21
InChIInChI=1S/C15H19NO2/c1-4-16-9-11(3)14-12(6-5-7-13(14)16)8-10(2)15(17)18/h5-7,9-10H,4,8H2,1-3H3,(H,17,18)
InChIKeyIUJZPWPMESKJGI-UHFFFAOYSA-N
XLogP3.23
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-ethyl-3-methylindol-4-yl)propan-2-one
CID 117204377
3-[1-ethyl-4-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid
CID 117119580
O-[(1-ethyl-3-methylindol-4-yl)methyl]hydroxylamine
CID 117204415
3-(1-ethylindol-7-yl)-2-methylpropanoic acid
CID 115106604
1-(1-ethyl-4-methylindol-3-yl)ethanone
CID 117119610
2-methyl-3-(7-methylpyrazolo[1,5-a]pyridin-3-yl)propanoic acid
CID 83836438
(2S)-2-methyl-3-[1-(2-methylphenyl)indol-3-yl]propanoic acid
CID 1229817
1-ethyl-3-(propan-2-ylsulfonylmethyl)indole-4-carboxylic acid
CID 117172113
3-[(1-ethylindol-3-yl)methyl-methylamino]-2-methylpropanoic acid
CID 65067537
3-(2,3-difluorophenyl)-2-methylpropanoic acid
CID 61130457
2-amino-2-(4-bromo-1-ethylindol-3-yl)acetic acid
CID 115073371
(2R)-3-(2-chlorophenyl)-2-methylpropanoic acid
CID 40999440

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-3-methylindol-4-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(1-ethyl-3-methylindol-4-yl)-2-methylpropanoic acid (CID 117204516) is 3-(1-ethyl-3-methylindol-4-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(1-ethyl-3-methylindol-4-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(1-ethyl-3-methylindol-4-yl)-2-methylpropanoic acid is CCn1cc(C)c2c(CC(C)C(=O)O)cccc21.
What is the InChIKey of 3-(1-ethyl-3-methylindol-4-yl)-2-methylpropanoic acid?
The InChIKey is IUJZPWPMESKJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-4-16-9-11(3)14-12(6-5-7-13(14)16)8-10(2)15(17)18/h5-7,9-10H,4,8H2,1-3H3,(H,17,18).
What are the key properties of 3-(1-ethyl-3-methylindol-4-yl)-2-methylpropanoic acid?
3-(1-ethyl-3-methylindol-4-yl)-2-methylpropanoic acid has a molecular weight of 245.32 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-3-methylindol-4-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117204516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).