(2S)-1'-ethyl-1-[(E)-3-(furan-2-yl)prop-2-enoyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one

C24H20N2O4 — CID 41387424

IUPAC(2S)-1'-ethyl-1-[(E)-3-(furan-2-yl)prop-2-enoyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
SMILESCCN1C(=O)[C@@]2(OCc3ccccc3N2C(=O)/C=C/c2ccco2)c2ccccc21
InChIInChI=1S/C24H20N2O4/c1-2-25-21-12-6-4-10-19(21)24(23(25)28)26(20-11-5-3-8-17(20)16-30-24)22(27)14-13-18-9-7-15-29-18/h3-15H,2,16H2,1H3/b14-13+/t24-/m0/s1
InChIKeyOKNCJLGAICYLDV-XXFRDUSWSA-N
MW400.43 g/mol
LogP4.08
Rot. Bonds3

About (2S)-1'-ethyl-1-[(E)-3-(furan-2-yl)prop-2-enoyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one

(2S)-1'-ethyl-1-[(E)-3-(furan-2-yl)prop-2-enoyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one (PubChem CID 41387424) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is (2S)-1'-ethyl-1-[(E)-3-(furan-2-yl)prop-2-enoyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2S)-1'-ethyl-1-[(E)-3-(furan-2-yl)prop-2-enoyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
PubChem CID41387424
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name(2S)-1'-ethyl-1-[(E)-3-(furan-2-yl)prop-2-enoyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
SMILESCCN1C(=O)[C@@]2(OCc3ccccc3N2C(=O)/C=C/c2ccco2)c2ccccc21
InChIInChI=1S/C24H20N2O4/c1-2-25-21-12-6-4-10-19(21)24(23(25)28)26(20-11-5-3-8-17(20)16-30-24)22(27)14-13-18-9-7-15-29-18/h3-15H,2,16H2,1H3/b14-13+/t24-/m0/s1
InChIKeyOKNCJLGAICYLDV-XXFRDUSWSA-N
XLogP4.08
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1'-ethyl-1-propanoylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
CID 41387422
(2R)-1'-ethyl-1-propanoylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
CID 41387421
1'-ethyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
CID 16584773
(2S)-1-acetyl-1'-methylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
CID 41387372
(2R)-N-ethyl-1'-methyl-2'-oxospiro[4H-3,1-benzoxazine-2,3'-indole]-1-carboxamide
CID 41387391
1-(2-fluorobenzoyl)-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
CID 16584781
(2R)-1'-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
CID 41387437
(3R)-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 2190211
3-[4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-methylindol-2-one
CID 2924778
(3R)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-methylindol-2-one
CID 703155
3-(furan-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 963828
3-(furan-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one
CID 77104016

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-ethyl-1-[(E)-3-(furan-2-yl)prop-2-enoyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
The IUPAC name of (2S)-1'-ethyl-1-[(E)-3-(furan-2-yl)prop-2-enoyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one (CID 41387424) is (2S)-1'-ethyl-1-[(E)-3-(furan-2-yl)prop-2-enoyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one.
What is the SMILES notation for (2S)-1'-ethyl-1-[(E)-3-(furan-2-yl)prop-2-enoyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
The canonical SMILES for (2S)-1'-ethyl-1-[(E)-3-(furan-2-yl)prop-2-enoyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one is CCN1C(=O)[C@@]2(OCc3ccccc3N2C(=O)/C=C/c2ccco2)c2ccccc21.
What is the InChIKey of (2S)-1'-ethyl-1-[(E)-3-(furan-2-yl)prop-2-enoyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
The InChIKey is OKNCJLGAICYLDV-XXFRDUSWSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-2-25-21-12-6-4-10-19(21)24(23(25)28)26(20-11-5-3-8-17(20)16-30-24)22(27)14-13-18-9-7-15-29-18/h3-15H,2,16H2,1H3/b14-13+/t24-/m0/s1.
What are the key properties of (2S)-1'-ethyl-1-[(E)-3-(furan-2-yl)prop-2-enoyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
(2S)-1'-ethyl-1-[(E)-3-(furan-2-yl)prop-2-enoyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one has a molecular weight of 400.43 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1'-ethyl-1-[(E)-3-(furan-2-yl)prop-2-enoyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one is sourced from PubChem (CID 41387424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).