3-(2-ethoxycarbonyl-4-methylindol-1-yl)propanoic acid

C15H17NO4 — CID 15548945

IUPAC3-(2-ethoxycarbonyl-4-methylindol-1-yl)propanoic acid
SMILESCCOC(=O)c1cc2c(C)cccc2n1CCC(=O)O
InChIInChI=1S/C15H17NO4/c1-3-20-15(19)13-9-11-10(2)5-4-6-12(11)16(13)8-7-14(17)18/h4-6,9H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyZBSSXYCDUBEMIN-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.60
Rot. Bonds5

About 3-(2-ethoxycarbonyl-4-methylindol-1-yl)propanoic acid

3-(2-ethoxycarbonyl-4-methylindol-1-yl)propanoic acid (PubChem CID 15548945) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-(2-ethoxycarbonyl-4-methylindol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-ethoxycarbonyl-4-methylindol-1-yl)propanoic acid
PubChem CID15548945
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name3-(2-ethoxycarbonyl-4-methylindol-1-yl)propanoic acid
SMILESCCOC(=O)c1cc2c(C)cccc2n1CCC(=O)O
InChIInChI=1S/C15H17NO4/c1-3-20-15(19)13-9-11-10(2)5-4-6-12(11)16(13)8-7-14(17)18/h4-6,9H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyZBSSXYCDUBEMIN-UHFFFAOYSA-N
XLogP2.60
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(1-ethyl-4-methylindol-2-yl)-2-oxoacetate
CID 115072524
1-ethyl-4-methylindole-2-carboxylic acid
CID 53408213
ethyl 1-[3-(dimethylamino)propyl]-4-(trifluoromethyl)indole-2-carboxylate
CID 21194127
ethyl 1-ethyl-4-oxoquinoline-2-carboxylate
CID 13223148
ethyl 4-fluoro-1-methylindole-2-carboxylate
CID 171397337
ethyl 1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 90082821
ethyl 6-cyano-1-(2-fluoroethyl)indole-2-carboxylate
CID 142633823
ethyl 1-[(3-cyanophenyl)methyl]-4-hydroxyindole-2-carboxylate
CID 54202309
ethyl 1-[2-(3-methoxyphenyl)ethyl]indole-2-carboxylate
CID 68856722
methyl 2-(1-ethyl-4-methylindol-2-yl)-2-hydroxyacetate
CID 115071961
methyl 2-amino-2-(1-ethyl-4-methylindol-2-yl)acetate
CID 115071957
ethyl 5-methyl-2-oxo-1-propan-2-ylquinoline-3-carboxylate
CID 59822486

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxycarbonyl-4-methylindol-1-yl)propanoic acid?
The IUPAC name of 3-(2-ethoxycarbonyl-4-methylindol-1-yl)propanoic acid (CID 15548945) is 3-(2-ethoxycarbonyl-4-methylindol-1-yl)propanoic acid.
What is the SMILES notation for 3-(2-ethoxycarbonyl-4-methylindol-1-yl)propanoic acid?
The canonical SMILES for 3-(2-ethoxycarbonyl-4-methylindol-1-yl)propanoic acid is CCOC(=O)c1cc2c(C)cccc2n1CCC(=O)O.
What is the InChIKey of 3-(2-ethoxycarbonyl-4-methylindol-1-yl)propanoic acid?
The InChIKey is ZBSSXYCDUBEMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-3-20-15(19)13-9-11-10(2)5-4-6-12(11)16(13)8-7-14(17)18/h4-6,9H,3,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-(2-ethoxycarbonyl-4-methylindol-1-yl)propanoic acid?
3-(2-ethoxycarbonyl-4-methylindol-1-yl)propanoic acid has a molecular weight of 275.30 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxycarbonyl-4-methylindol-1-yl)propanoic acid is sourced from PubChem (CID 15548945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).