(3S)-1-benzyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione

C19H15NO3 — CID 135011112

IUPAC(3S)-1-benzyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione
SMILESC=C1C(=O)OC[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C19H15NO3/c1-13-17(21)23-12-19(13)15-9-5-6-10-16(15)20(18(19)22)11-14-7-3-2-4-8-14/h2-10H,1,11-12H2/t19-/m1/s1
InChIKeyHLMYQYQXOWDQRO-LJQANCHMSA-N
MW305.33 g/mol
LogP2.58
Rot. Bonds2

About (3S)-1-benzyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione

(3S)-1-benzyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione (PubChem CID 135011112) has the molecular formula C19H15NO3 and a molecular weight of 305.33 g/mol. Its IUPAC name is (3S)-1-benzyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione.

Molecular Properties

Compound Name(3S)-1-benzyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione
PubChem CID135011112
Molecular FormulaC19H15NO3
Molecular Weight305.33 g/mol
Exact Mass305.11
IUPAC Name(3S)-1-benzyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione
SMILESC=C1C(=O)OC[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C19H15NO3/c1-13-17(21)23-12-19(13)15-9-5-6-10-16(15)20(18(19)22)11-14-7-3-2-4-8-14/h2-10H,1,11-12H2/t19-/m1/s1
InChIKeyHLMYQYQXOWDQRO-LJQANCHMSA-N
XLogP2.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxo-3-indolinecarboxylate
CID 23723129
Ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate
CID 4608942
ethyl (1S,2S,3S,4R)-1'-methyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate
CID 127048745
ethyl (1S,2R,3R,4R)-1'-methyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate
CID 127050948
3H-Indole-3,3-diacetic acid, 1,2-dihydro-1-methyl-2-oxo-, diethyl ester
CID 244860
(3S)-5-fluoro-1-methyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione
CID 135038910
(2'R,3S,5'R)-1-benzyl-5'-phenyl-2'-(trifluoromethyl)spiro[indole-3,3'-oxolane]-2-one
CID 139193544
(3aS,8bR)-4-benzoyl-8b-fluoro-1,3a-dihydrofuro[2,3-b]indol-2-one
CID 154714580
1H-Isoindole-4-carboxylic acid, 2,3-dihydro-3-oxo-2-phenyl-, ethyl ester
CID 610559
ethyl 2-[(3R)-3-[(3S)-3-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindol-3-yl]acetate
CID 10994234
ethyl 2-[(3R)-3-[(3R)-3-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindol-3-yl]acetate
CID 11016059
2-[(3S)-1-benzyl-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid
CID 11792078

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione?
The IUPAC name of (3S)-1-benzyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione (CID 135011112) is (3S)-1-benzyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione.
What is the SMILES notation for (3S)-1-benzyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione?
The canonical SMILES for (3S)-1-benzyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione is C=C1C(=O)OC[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12.
What is the InChIKey of (3S)-1-benzyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione?
The InChIKey is HLMYQYQXOWDQRO-LJQANCHMSA-N. The full InChI is InChI=1S/C19H15NO3/c1-13-17(21)23-12-19(13)15-9-5-6-10-16(15)20(18(19)22)11-14-7-3-2-4-8-14/h2-10H,1,11-12H2/t19-/m1/s1.
What are the key properties of (3S)-1-benzyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione?
(3S)-1-benzyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione has a molecular weight of 305.33 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione is sourced from PubChem (CID 135011112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).