2-(1-acetyl-4,6-dimethyl-2,3-dihydroindol-5-yl)acetic acid

C14H17NO3 — CID 22237001

IUPAC2-(1-acetyl-4,6-dimethyl-2,3-dihydroindol-5-yl)acetic acid
SMILESCC(=O)N1CCc2c1cc(C)c(CC(=O)O)c2C
InChIInChI=1S/C14H17NO3/c1-8-6-13-11(4-5-15(13)10(3)16)9(2)12(8)7-14(17)18/h6H,4-5,7H2,1-3H3,(H,17,18)
InChIKeyZBRCJCFZYPIMKQ-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.84
Rot. Bonds2

About 2-(1-acetyl-4,6-dimethyl-2,3-dihydroindol-5-yl)acetic acid

2-(1-acetyl-4,6-dimethyl-2,3-dihydroindol-5-yl)acetic acid (PubChem CID 22237001) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-(1-acetyl-4,6-dimethyl-2,3-dihydroindol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(1-acetyl-4,6-dimethyl-2,3-dihydroindol-5-yl)acetic acid
PubChem CID22237001
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-(1-acetyl-4,6-dimethyl-2,3-dihydroindol-5-yl)acetic acid
SMILESCC(=O)N1CCc2c1cc(C)c(CC(=O)O)c2C
InChIInChI=1S/C14H17NO3/c1-8-6-13-11(4-5-15(13)10(3)16)9(2)12(8)7-14(17)18/h6H,4-5,7H2,1-3H3,(H,17,18)
InChIKeyZBRCJCFZYPIMKQ-UHFFFAOYSA-N
XLogP1.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetyl-4,6-dimethyl-2,3-dihydroindol-5-yl)acetic acid?
The IUPAC name of 2-(1-acetyl-4,6-dimethyl-2,3-dihydroindol-5-yl)acetic acid (CID 22237001) is 2-(1-acetyl-4,6-dimethyl-2,3-dihydroindol-5-yl)acetic acid.
What is the SMILES notation for 2-(1-acetyl-4,6-dimethyl-2,3-dihydroindol-5-yl)acetic acid?
The canonical SMILES for 2-(1-acetyl-4,6-dimethyl-2,3-dihydroindol-5-yl)acetic acid is CC(=O)N1CCc2c1cc(C)c(CC(=O)O)c2C.
What is the InChIKey of 2-(1-acetyl-4,6-dimethyl-2,3-dihydroindol-5-yl)acetic acid?
The InChIKey is ZBRCJCFZYPIMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-8-6-13-11(4-5-15(13)10(3)16)9(2)12(8)7-14(17)18/h6H,4-5,7H2,1-3H3,(H,17,18).
What are the key properties of 2-(1-acetyl-4,6-dimethyl-2,3-dihydroindol-5-yl)acetic acid?
2-(1-acetyl-4,6-dimethyl-2,3-dihydroindol-5-yl)acetic acid has a molecular weight of 247.29 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetyl-4,6-dimethyl-2,3-dihydroindol-5-yl)acetic acid is sourced from PubChem (CID 22237001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).