(2S,3aR,7aS)-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C20H26N2O3 — CID 125149549

IUPAC(2S,3aR,7aS)-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESC[C@@H]1Cc2ccccc2N1C(=O)CN1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21
InChIInChI=1S/C20H26N2O3/c1-13-10-14-6-3-5-9-17(14)22(13)19(23)12-21-16-8-4-2-7-15(16)11-18(21)20(24)25/h3,5-6,9,13,15-16,18H,2,4,7-8,10-12H2,1H3,(H,24,25)/t13-,15-,16+,18+/m1/s1
InChIKeyYBQAZGWPDOGCAU-KBEGMRNHSA-N
MW342.44 g/mol
LogP2.68
Rot. Bonds3

About (2S,3aR,7aS)-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aR,7aS)-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125149549) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125149549
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name(2S,3aR,7aS)-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESC[C@@H]1Cc2ccccc2N1C(=O)CN1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21
InChIInChI=1S/C20H26N2O3/c1-13-10-14-6-3-5-9-17(14)22(13)19(23)12-21-16-8-4-2-7-15(16)11-18(21)20(24)25/h3,5-6,9,13,15-16,18H,2,4,7-8,10-12H2,1H3,(H,24,25)/t13-,15-,16+,18+/m1/s1
InChIKeyYBQAZGWPDOGCAU-KBEGMRNHSA-N
XLogP2.68
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3aR,7aS)-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

1,2-bis(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 73142226
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,4-diazepan-1-yl]ethanone
CID 3438367
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-methylpiperidin-1-yl)ethanone
CID 5296275
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470104
(2S,3aS,7aS)-1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125149638
N-cyclopentyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]acetamide
CID 113159384
(2S,3aS,7aR)-1-[2-(azepan-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125119012
3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 4790412
2-(3-aminopyrrolidin-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 62068343
(2S,3aR,7aR)-1-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125143906
1-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43437065
(3aR,7aR)-2-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 129419249

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aS)-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125149549) is (2S,3aR,7aS)-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aS)-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aS)-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is C[C@@H]1Cc2ccccc2N1C(=O)CN1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21.
What is the InChIKey of (2S,3aR,7aS)-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is YBQAZGWPDOGCAU-KBEGMRNHSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-13-10-14-6-3-5-9-17(14)22(13)19(23)12-21-16-8-4-2-7-15(16)11-18(21)20(24)25/h3,5-6,9,13,15-16,18H,2,4,7-8,10-12H2,1H3,(H,24,25)/t13-,15-,16+,18+/m1/s1.
What are the key properties of (2S,3aR,7aS)-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aS)-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 342.44 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125149549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).