3-(1-ethyl-2-methylindol-3-yl)phthalic acid

C19H17NO4 — CID 174459470

IUPAC3-(1-ethyl-2-methylindol-3-yl)phthalic acid
SMILESCCn1c(C)c(-c2cccc(C(=O)O)c2C(=O)O)c2ccccc21
InChIInChI=1S/C19H17NO4/c1-3-20-11(2)16(12-7-4-5-10-15(12)20)13-8-6-9-14(18(21)22)17(13)19(23)24/h4-10H,3H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyOYCCKEPWJNVDDW-UHFFFAOYSA-N
MW323.35 g/mol
LogP4.03
Rot. Bonds4

About 3-(1-ethyl-2-methylindol-3-yl)phthalic acid

3-(1-ethyl-2-methylindol-3-yl)phthalic acid (PubChem CID 174459470) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-(1-ethyl-2-methylindol-3-yl)phthalic acid.

Molecular Properties

Compound Name3-(1-ethyl-2-methylindol-3-yl)phthalic acid
PubChem CID174459470
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name3-(1-ethyl-2-methylindol-3-yl)phthalic acid
SMILESCCn1c(C)c(-c2cccc(C(=O)O)c2C(=O)O)c2ccccc21
InChIInChI=1S/C19H17NO4/c1-3-20-11(2)16(12-7-4-5-10-15(12)20)13-8-6-9-14(18(21)22)17(13)19(23)24/h4-10H,3H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyOYCCKEPWJNVDDW-UHFFFAOYSA-N
XLogP4.03
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(1-ethyl-2-methylindol-3-yl)-1,3-thiazol-4-yl]acetic acid
CID 22689380
2-(carboxymethyl)-1-ethylindole-3-carboxylic acid
CID 13163081
3-butyl-1-ethyl-2-methylindole-4-carboxylic acid
CID 83963981
1-ethyl-4-methylindole-2-carboxylic acid
CID 53408213
N'-(1-ethyl-2-methylindol-3-yl)naphthalene-1-carbohydrazide
CID 123934707
1-ethyl-3-methyl-4-oxoquinoline-2-carboxylic acid
CID 82242836
3-phenylphthalic acid;dihydrobromide
CID 67683459
9-ethylcarbazole-3-carboxylic acid
CID 4912869
(1-ethyl-2-methylindol-3-yl)-(4-methoxyphenyl)methanone
CID 71679096
potassium;benzene-1,2,3-tricarboxylic acid;hydride
CID 174768168
2-methyl-1-[(3-methylphenyl)methyl]indole-3-carboxylic acid
CID 91690082
hexan-1-ol;3-phenylphthalic acid
CID 175451457

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-2-methylindol-3-yl)phthalic acid?
The IUPAC name of 3-(1-ethyl-2-methylindol-3-yl)phthalic acid (CID 174459470) is 3-(1-ethyl-2-methylindol-3-yl)phthalic acid.
What is the SMILES notation for 3-(1-ethyl-2-methylindol-3-yl)phthalic acid?
The canonical SMILES for 3-(1-ethyl-2-methylindol-3-yl)phthalic acid is CCn1c(C)c(-c2cccc(C(=O)O)c2C(=O)O)c2ccccc21.
What is the InChIKey of 3-(1-ethyl-2-methylindol-3-yl)phthalic acid?
The InChIKey is OYCCKEPWJNVDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-3-20-11(2)16(12-7-4-5-10-15(12)20)13-8-6-9-14(18(21)22)17(13)19(23)24/h4-10H,3H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 3-(1-ethyl-2-methylindol-3-yl)phthalic acid?
3-(1-ethyl-2-methylindol-3-yl)phthalic acid has a molecular weight of 323.35 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-2-methylindol-3-yl)phthalic acid is sourced from PubChem (CID 174459470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).