3-ethyl-2,5-dimethyl-2,4-dihydro-1H-indole-3,5-dicarboxylic acid

C14H19NO4 — CID 175173207

IUPAC3-ethyl-2,5-dimethyl-2,4-dihydro-1H-indole-3,5-dicarboxylic acid
SMILESCCC1(C(=O)O)C2=C(C=CC(C)(C(=O)O)C2)NC1C
InChIInChI=1S/C14H19NO4/c1-4-14(12(18)19)8(2)15-10-5-6-13(3,11(16)17)7-9(10)14/h5-6,8,15H,4,7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeySJGHMKCYDFVOLS-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.76
Rot. Bonds3

About 3-ethyl-2,5-dimethyl-2,4-dihydro-1H-indole-3,5-dicarboxylic acid

3-ethyl-2,5-dimethyl-2,4-dihydro-1H-indole-3,5-dicarboxylic acid (PubChem CID 175173207) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-ethyl-2,5-dimethyl-2,4-dihydro-1H-indole-3,5-dicarboxylic acid.

Molecular Properties

Compound Name3-ethyl-2,5-dimethyl-2,4-dihydro-1H-indole-3,5-dicarboxylic acid
PubChem CID175173207
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-ethyl-2,5-dimethyl-2,4-dihydro-1H-indole-3,5-dicarboxylic acid
SMILESCCC1(C(=O)O)C2=C(C=CC(C)(C(=O)O)C2)NC1C
InChIInChI=1S/C14H19NO4/c1-4-14(12(18)19)8(2)15-10-5-6-13(3,11(16)17)7-9(10)14/h5-6,8,15H,4,7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeySJGHMKCYDFVOLS-UHFFFAOYSA-N
XLogP1.76
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,5-dimethyl-2,4-dihydro-1H-indole-3,5-dicarboxylic acid?
The IUPAC name of 3-ethyl-2,5-dimethyl-2,4-dihydro-1H-indole-3,5-dicarboxylic acid (CID 175173207) is 3-ethyl-2,5-dimethyl-2,4-dihydro-1H-indole-3,5-dicarboxylic acid.
What is the SMILES notation for 3-ethyl-2,5-dimethyl-2,4-dihydro-1H-indole-3,5-dicarboxylic acid?
The canonical SMILES for 3-ethyl-2,5-dimethyl-2,4-dihydro-1H-indole-3,5-dicarboxylic acid is CCC1(C(=O)O)C2=C(C=CC(C)(C(=O)O)C2)NC1C.
What is the InChIKey of 3-ethyl-2,5-dimethyl-2,4-dihydro-1H-indole-3,5-dicarboxylic acid?
The InChIKey is SJGHMKCYDFVOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-4-14(12(18)19)8(2)15-10-5-6-13(3,11(16)17)7-9(10)14/h5-6,8,15H,4,7H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 3-ethyl-2,5-dimethyl-2,4-dihydro-1H-indole-3,5-dicarboxylic acid?
3-ethyl-2,5-dimethyl-2,4-dihydro-1H-indole-3,5-dicarboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 1.76, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,5-dimethyl-2,4-dihydro-1H-indole-3,5-dicarboxylic acid is sourced from PubChem (CID 175173207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).