3-[4-[ethyl(methyl)carbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoic acid;hydrochloride

C16H23ClN2O4 — CID 71459008

IUPAC3-[4-[ethyl(methyl)carbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoic acid;hydrochloride
SMILESCCN(C)C(=O)Oc1cccc2c1C(CCC(=O)O)CN2C.Cl
InChIInChI=1S/C16H22N2O4.ClH/c1-4-17(2)16(21)22-13-7-5-6-12-15(13)11(10-18(12)3)8-9-14(19)20;/h5-7,11H,4,8-10H2,1-3H3,(H,19,20);1H
InChIKeyOQTJVPKDIBQUBB-UHFFFAOYSA-N
MW342.82 g/mol
LogP2.96
Rot. Bonds5

About 3-[4-[ethyl(methyl)carbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoic acid;hydrochloride

3-[4-[ethyl(methyl)carbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoic acid;hydrochloride (PubChem CID 71459008) has the molecular formula C16H23ClN2O4 and a molecular weight of 342.82 g/mol. Its IUPAC name is 3-[4-[ethyl(methyl)carbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-[ethyl(methyl)carbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoic acid;hydrochloride
PubChem CID71459008
Molecular FormulaC16H23ClN2O4
Molecular Weight342.82 g/mol
Exact Mass342.13
IUPAC Name3-[4-[ethyl(methyl)carbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoic acid;hydrochloride
SMILESCCN(C)C(=O)Oc1cccc2c1C(CCC(=O)O)CN2C.Cl
InChIInChI=1S/C16H22N2O4.ClH/c1-4-17(2)16(21)22-13-7-5-6-12-15(13)11(10-18(12)3)8-9-14(19)20;/h5-7,11H,4,8-10H2,1-3H3,(H,19,20);1H
InChIKeyOQTJVPKDIBQUBB-UHFFFAOYSA-N
XLogP2.96
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[ethyl(methyl)carbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-[ethyl(methyl)carbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoic acid;hydrochloride (CID 71459008) is 3-[4-[ethyl(methyl)carbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[ethyl(methyl)carbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-[ethyl(methyl)carbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoic acid;hydrochloride is CCN(C)C(=O)Oc1cccc2c1C(CCC(=O)O)CN2C.Cl.
What is the InChIKey of 3-[4-[ethyl(methyl)carbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoic acid;hydrochloride?
The InChIKey is OQTJVPKDIBQUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4.ClH/c1-4-17(2)16(21)22-13-7-5-6-12-15(13)11(10-18(12)3)8-9-14(19)20;/h5-7,11H,4,8-10H2,1-3H3,(H,19,20);1H.
What are the key properties of 3-[4-[ethyl(methyl)carbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoic acid;hydrochloride?
3-[4-[ethyl(methyl)carbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoic acid;hydrochloride has a molecular weight of 342.82 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[ethyl(methyl)carbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 71459008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).