2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetic acid

C18H21NO3 — CID 10447463

IUPAC2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetic acid
SMILESC[C@]12CCCC=C1N(Cc1ccccc1)C(=O)[C@@H]2CC(=O)O
InChIInChI=1S/C18H21NO3/c1-18-10-6-5-9-15(18)19(12-13-7-3-2-4-8-13)17(22)14(18)11-16(20)21/h2-4,7-9,14H,5-6,10-12H2,1H3,(H,20,21)/t14-,18+/m0/s1
InChIKeyJLSMBXUOUJCQTF-KBXCAEBGSA-N
MW299.37 g/mol
LogP3.19
Rot. Bonds4

About 2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetic acid

2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetic acid (PubChem CID 10447463) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetic acid
PubChem CID10447463
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetic acid
SMILESC[C@]12CCCC=C1N(Cc1ccccc1)C(=O)[C@@H]2CC(=O)O
InChIInChI=1S/C18H21NO3/c1-18-10-6-5-9-15(18)19(12-13-7-3-2-4-8-13)17(22)14(18)11-16(20)21/h2-4,7-9,14H,5-6,10-12H2,1H3,(H,20,21)/t14-,18+/m0/s1
InChIKeyJLSMBXUOUJCQTF-KBXCAEBGSA-N
XLogP3.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetic acid with MolForge

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Related Compounds

1-Cyclohexyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 3745249
1-Ethyl-2-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 17389686
2-((1-((1-Benzyl-6-oxo-1,6-dihydropyridin-3-yl)(methyl)carbamoyl)cyclopentyl)methyl)pentanoic acid
CID 11704532
2-(1-Dodecyl-2-oxoindolin-3-yl)acetic acid
CID 44577009
1-Benzyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 4025878
5-Oxo-2-phenyl-1-propylpyrrolidine-3-carboxylic acid
CID 53214367
(2R,3R)-2-(4-fluorophenyl)-5-oxo-1-propylpyrrolidine-3-carboxylic acid
CID 139202125
3-(2,3-dihydro-1H-indol-1-ylcarbonyl)-8,8-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carboxylic acid
CID 2909691
2-[(3S)-1-benzyl-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid
CID 11792078
1-Ethyl-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 45032271
3-(1,3-Dihydroisoindole-2-carbonyl)cyclohexane-1-carboxylic acid
CID 63783003
2-[(3S)-1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetic acid
CID 125175768

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetic acid?
The IUPAC name of 2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetic acid (CID 10447463) is 2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetic acid is C[C@]12CCCC=C1N(Cc1ccccc1)C(=O)[C@@H]2CC(=O)O.
What is the InChIKey of 2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetic acid?
The InChIKey is JLSMBXUOUJCQTF-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H21NO3/c1-18-10-6-5-9-15(18)19(12-13-7-3-2-4-8-13)17(22)14(18)11-16(20)21/h2-4,7-9,14H,5-6,10-12H2,1H3,(H,20,21)/t14-,18+/m0/s1.
What are the key properties of 2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetic acid?
2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetic acid has a molecular weight of 299.37 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetic acid is sourced from PubChem (CID 10447463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).