5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,3-dimethyl-5-oxopentanoic acid

C15H25NO3 — CID 82747297

IUPAC5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCC2CCCCC21
InChIInChI=1S/C15H25NO3/c1-15(2,10-14(18)19)9-13(17)16-8-7-11-5-3-4-6-12(11)16/h11-12H,3-10H2,1-2H3,(H,18,19)
InChIKeyKTMJZMALRTUKEI-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.67
Rot. Bonds4

About 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,3-dimethyl-5-oxopentanoic acid

5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 82747297) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID82747297
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCC2CCCCC21
InChIInChI=1S/C15H25NO3/c1-15(2,10-14(18)19)9-13(17)16-8-7-11-5-3-4-6-12(11)16/h11-12H,3-10H2,1-2H3,(H,18,19)
InChIKeyKTMJZMALRTUKEI-UHFFFAOYSA-N
XLogP2.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,3-dimethyl-5-oxopentanoic acid with MolForge

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Related Compounds

4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-diethyl-4-oxobutanoic acid
CID 102725623
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 102725627
5-[2-(hydroxymethyl)azepan-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 116634322
5-[2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 55135986
5-[2-(2-hydroxyethyl)piperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 55156728
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66003595
5-(4-acetylpiperazin-1-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 60699624
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(ethylamino)ethanone
CID 81489176
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(methylamino)propan-1-one
CID 82746414
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(ethylamino)-2-methylpropan-1-one
CID 82747461
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid
CID 70398798

Frequently Asked Questions

What is the IUPAC name of 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,3-dimethyl-5-oxopentanoic acid (CID 82747297) is 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)N1CCC2CCCCC21.
What is the InChIKey of 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is KTMJZMALRTUKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-15(2,10-14(18)19)9-13(17)16-8-7-11-5-3-4-6-12(11)16/h11-12H,3-10H2,1-2H3,(H,18,19).
What are the key properties of 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,3-dimethyl-5-oxopentanoic acid?
5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 267.37 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 82747297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).