2-[1-(3,3-dimethylbutyl)-2,3-dihydroindol-3-yl]acetic acid

C16H23NO2 — CID 80578270

IUPAC2-[1-(3,3-dimethylbutyl)-2,3-dihydroindol-3-yl]acetic acid
SMILESCC(C)(C)CCN1CC(CC(=O)O)c2ccccc21
InChIInChI=1S/C16H23NO2/c1-16(2,3)8-9-17-11-12(10-15(18)19)13-6-4-5-7-14(13)17/h4-7,12H,8-11H2,1-3H3,(H,18,19)
InChIKeyCLCDJMXGDGMTSB-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.50
Rot. Bonds4

About 2-[1-(3,3-dimethylbutyl)-2,3-dihydroindol-3-yl]acetic acid

2-[1-(3,3-dimethylbutyl)-2,3-dihydroindol-3-yl]acetic acid (PubChem CID 80578270) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-[1-(3,3-dimethylbutyl)-2,3-dihydroindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3,3-dimethylbutyl)-2,3-dihydroindol-3-yl]acetic acid
PubChem CID80578270
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name2-[1-(3,3-dimethylbutyl)-2,3-dihydroindol-3-yl]acetic acid
SMILESCC(C)(C)CCN1CC(CC(=O)O)c2ccccc21
InChIInChI=1S/C16H23NO2/c1-16(2,3)8-9-17-11-12(10-15(18)19)13-6-4-5-7-14(13)17/h4-7,12H,8-11H2,1-3H3,(H,18,19)
InChIKeyCLCDJMXGDGMTSB-UHFFFAOYSA-N
XLogP3.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3-dimethylbutyl)-2,3-dihydroindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(3,3-dimethylbutyl)-2,3-dihydroindol-3-yl]acetic acid (CID 80578270) is 2-[1-(3,3-dimethylbutyl)-2,3-dihydroindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3,3-dimethylbutyl)-2,3-dihydroindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3,3-dimethylbutyl)-2,3-dihydroindol-3-yl]acetic acid is CC(C)(C)CCN1CC(CC(=O)O)c2ccccc21.
What is the InChIKey of 2-[1-(3,3-dimethylbutyl)-2,3-dihydroindol-3-yl]acetic acid?
The InChIKey is CLCDJMXGDGMTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-16(2,3)8-9-17-11-12(10-15(18)19)13-6-4-5-7-14(13)17/h4-7,12H,8-11H2,1-3H3,(H,18,19).
What are the key properties of 2-[1-(3,3-dimethylbutyl)-2,3-dihydroindol-3-yl]acetic acid?
2-[1-(3,3-dimethylbutyl)-2,3-dihydroindol-3-yl]acetic acid has a molecular weight of 261.37 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3-dimethylbutyl)-2,3-dihydroindol-3-yl]acetic acid is sourced from PubChem (CID 80578270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).