[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3,4-diethoxybenzoate

C23H27NO5 — CID 7381891

IUPAC[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)O[C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)cc1OCC
InChIInChI=1S/C23H27NO5/c1-5-27-20-12-11-18(14-21(20)28-6-2)23(26)29-16(4)22(25)24-15(3)13-17-9-7-8-10-19(17)24/h7-12,14-16H,5-6,13H2,1-4H3/t15-,16-/m0/s1
InChIKeyXMCSRRVOUMDRTL-HOTGVXAUSA-N
MW397.47 g/mol
LogP4.01
Rot. Bonds7

About [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3,4-diethoxybenzoate

[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3,4-diethoxybenzoate (PubChem CID 7381891) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3,4-diethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
PubChem CID7381891
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)O[C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)cc1OCC
InChIInChI=1S/C23H27NO5/c1-5-27-20-12-11-18(14-21(20)28-6-2)23(26)29-16(4)22(25)24-15(3)13-17-9-7-8-10-19(17)24/h7-12,14-16H,5-6,13H2,1-4H3/t15-,16-/m0/s1
InChIKeyXMCSRRVOUMDRTL-HOTGVXAUSA-N
XLogP4.01
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3,4-diethoxybenzoate with MolForge

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Related Compounds

[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7213830
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919735
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3,4-diethoxybenzoate
CID 7381920
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 7871839
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785860
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785859
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986020
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717137
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842478
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2098386
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018409
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7765003

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3,4-diethoxybenzoate?
The IUPAC name of [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3,4-diethoxybenzoate (CID 7381891) is [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3,4-diethoxybenzoate.
What is the SMILES notation for [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3,4-diethoxybenzoate?
The canonical SMILES for [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3,4-diethoxybenzoate is CCOc1ccc(C(=O)O[C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)cc1OCC.
What is the InChIKey of [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3,4-diethoxybenzoate?
The InChIKey is XMCSRRVOUMDRTL-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H27NO5/c1-5-27-20-12-11-18(14-21(20)28-6-2)23(26)29-16(4)22(25)24-15(3)13-17-9-7-8-10-19(17)24/h7-12,14-16H,5-6,13H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3,4-diethoxybenzoate?
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3,4-diethoxybenzoate has a molecular weight of 397.47 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3,4-diethoxybenzoate is sourced from PubChem (CID 7381891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).