(2S,3S)-2-acetyl-1'-methylspiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one

C18H16N2O3 — CID 102497492

IUPAC(2S,3S)-2-acetyl-1'-methylspiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one
SMILESCC(=O)[C@H]1Oc2ccccc2N[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C18H16N2O3/c1-11(21)16-18(19-13-8-4-6-10-15(13)23-16)12-7-3-5-9-14(12)20(2)17(18)22/h3-10,16,19H,1-2H3/t16-,18+/m1/s1
InChIKeyIJWRZYGORDTHJT-AEFFLSMTSA-N
MW308.34 g/mol
LogP2.32
Rot. Bonds1

About (2S,3S)-2-acetyl-1'-methylspiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one

(2S,3S)-2-acetyl-1'-methylspiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one (PubChem CID 102497492) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (2S,3S)-2-acetyl-1'-methylspiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one.

Molecular Properties

Compound Name(2S,3S)-2-acetyl-1'-methylspiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one
PubChem CID102497492
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(2S,3S)-2-acetyl-1'-methylspiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one
SMILESCC(=O)[C@H]1Oc2ccccc2N[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C18H16N2O3/c1-11(21)16-18(19-13-8-4-6-10-15(13)23-16)12-7-3-5-9-14(12)20(2)17(18)22/h3-10,16,19H,1-2H3/t16-,18+/m1/s1
InChIKeyIJWRZYGORDTHJT-AEFFLSMTSA-N
XLogP2.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-1'-methyl-2-(4-nitrobenzoyl)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one
CID 102497486
methyl 1'-methyl-2'-oxospiro[1,3-dihydroindole-2,3'-indole]-3-carboxylate
CID 102101964
(1S,3aS,9bR)-1'-methyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione
CID 146161893
(3S,3'S,4'S,5'R)-4'-acetyl-1,3'-dimethyl-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one
CID 138967215
(4R,5S)-1'-methyl-5-propan-2-yl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one
CID 102443852
2-acetyl-4-methyl-1,4-benzoxazin-3-one
CID 116991012
methyl 1',6-dimethyl-2'-oxospiro[1,3-dihydroindole-2,3'-indole]-3-carboxylate
CID 102101962
(4S,5S)-1'-methyl-5-(4-methylphenyl)-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one
CID 102097042
3-acetyl-1,3-dimethylindol-2-one
CID 71513470
(4S,5S)-5-(3-fluorophenyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one
CID 102097039
N,N-diethyl-1-methyl-2-oxospiro[indole-3,3'-oxirane]-2'-carboxamide
CID 102335116
methyl 1',7-dimethyl-2'-oxospiro[1,3-dihydroindole-2,3'-indole]-3-carboxylate
CID 102101960

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-acetyl-1'-methylspiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one?
The IUPAC name of (2S,3S)-2-acetyl-1'-methylspiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one (CID 102497492) is (2S,3S)-2-acetyl-1'-methylspiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one.
What is the SMILES notation for (2S,3S)-2-acetyl-1'-methylspiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one?
The canonical SMILES for (2S,3S)-2-acetyl-1'-methylspiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one is CC(=O)[C@H]1Oc2ccccc2N[C@]12C(=O)N(C)c1ccccc12.
What is the InChIKey of (2S,3S)-2-acetyl-1'-methylspiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one?
The InChIKey is IJWRZYGORDTHJT-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-11(21)16-18(19-13-8-4-6-10-15(13)23-16)12-7-3-5-9-14(12)20(2)17(18)22/h3-10,16,19H,1-2H3/t16-,18+/m1/s1.
What are the key properties of (2S,3S)-2-acetyl-1'-methylspiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one?
(2S,3S)-2-acetyl-1'-methylspiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one has a molecular weight of 308.34 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-acetyl-1'-methylspiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one is sourced from PubChem (CID 102497492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).