3-[(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid

C17H23NO2 — CID 122032721

IUPAC3-[(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid
SMILESCC1CN(Cc2cccc(C(=O)O)c2)C2CCCCC12
InChIInChI=1S/C17H23NO2/c1-12-10-18(16-8-3-2-7-15(12)16)11-13-5-4-6-14(9-13)17(19)20/h4-6,9,12,15-16H,2-3,7-8,10-11H2,1H3,(H,19,20)
InChIKeyBTVYDYHSUTUISR-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.40
Rot. Bonds3

About 3-[(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid

3-[(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid (PubChem CID 122032721) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-[(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid
PubChem CID122032721
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3-[(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid
SMILESCC1CN(Cc2cccc(C(=O)O)c2)C2CCCCC12
InChIInChI=1S/C17H23NO2/c1-12-10-18(16-8-3-2-7-15(12)16)11-13-5-4-6-14(9-13)17(19)20/h4-6,9,12,15-16H,2-3,7-8,10-11H2,1H3,(H,19,20)
InChIKeyBTVYDYHSUTUISR-UHFFFAOYSA-N
XLogP3.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid with MolForge

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Related Compounds

3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid
CID 122028648
3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
CID 114593971
3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzoic acid
CID 79920463
3-[[2-(2-methylpropyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 122028646
3-[[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylamino]methyl]benzoic acid
CID 122030312
3-[(4-ethyl-2-methylpiperazin-1-yl)methyl]benzoic acid
CID 122034179
3-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]benzoic acid
CID 122034240
3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid
CID 40801162
3-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 124965532
3-[(2-methoxycarbonyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid
CID 122028438
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid (CID 122032721) is 3-[(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid is CC1CN(Cc2cccc(C(=O)O)c2)C2CCCCC12.
What is the InChIKey of 3-[(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid?
The InChIKey is BTVYDYHSUTUISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-12-10-18(16-8-3-2-7-15(12)16)11-13-5-4-6-14(9-13)17(19)20/h4-6,9,12,15-16H,2-3,7-8,10-11H2,1H3,(H,19,20).
What are the key properties of 3-[(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid?
3-[(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid has a molecular weight of 273.38 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 122032721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).