(1'R,3R,8'S)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2,3'-dione

C20H20N2O3 — CID 135014276

IUPAC(1'R,3R,8'S)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2,3'-dione
SMILESC=CC12C(=O)N(C)C3C4CO[C@@H](C[C@H]41)[C@@]1(C(=O)Nc4ccccc41)C32
InChIInChI=1S/C20H20N2O3/c1-3-19-12-8-14-20(11-6-4-5-7-13(11)21-17(20)23)16(19)15(10(12)9-25-14)22(2)18(19)24/h3-7,10,12,14-16H,1,8-9H2,2H3,(H,21,23)/t10?,12-,14+,15?,16?,19?,20-/m1/s1
InChIKeyWOURMHFKVOXOOP-KXIOQANTSA-N
MW336.39 g/mol
LogP1.55
Rot. Bonds1

About (1'R,3R,8'S)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2,3'-dione

(1'R,3R,8'S)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2,3'-dione (PubChem CID 135014276) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (1'R,3R,8'S)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2,3'-dione.

Molecular Properties

Compound Name(1'R,3R,8'S)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2,3'-dione
PubChem CID135014276
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(1'R,3R,8'S)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2,3'-dione
SMILESC=CC12C(=O)N(C)C3C4CO[C@@H](C[C@H]41)[C@@]1(C(=O)Nc4ccccc41)C32
InChIInChI=1S/C20H20N2O3/c1-3-19-12-8-14-20(11-6-4-5-7-13(11)21-17(20)23)16(19)15(10(12)9-25-14)22(2)18(19)24/h3-7,10,12,14-16H,1,8-9H2,2H3,(H,21,23)/t10?,12-,14+,15?,16?,19?,20-/m1/s1
InChIKeyWOURMHFKVOXOOP-KXIOQANTSA-N
XLogP1.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'R,3R,8'S)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2,3'-dione with MolForge

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Related Compounds

(1'R,3R,8'S)-4'-methyl-2,3'-dioxospiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2'-carbaldehyde
CID 135014111
(1'R,3R)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one
CID 162947359
(2'R,3R,6'R,8'S,11'R)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one
CID 171363585
(2'S,3R,6'S)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one
CID 131676201
(1'R,3S,8'S,11'R)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one
CID 129316926
(1'R,2'S,3S,6'S,8'R)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one
CID 71308207
(1R,2S,5S,6S,7S,8R,11S)-2-ethenyl-4-methyl-1'-(2-trimethylsilylethoxymethyl)spiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2',3-dione
CID 10939575
(3S,5'S,6'S,8'R,11'S)-2'-ethenylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one
CID 164610079
(1S,2R,5R,6R,7R,8S,11R)-2-ethenyl-1'-methoxy-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one
CID 162941590
(1R,2S,5R,6R,8R,11S)-2-ethenyl-4-methyl-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-3,7-dione
CID 10911451
(1S,2R,5S,6R,7R,8S,11R)-2-[(1R)-1-hydroxyethyl]-1'-methoxy-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one
CID 162934268
5-ethenyl-3-methylspiro[12-oxa-3-azatetracyclo[7.2.1.02,6.05,11]dodecane-8,3'-1H-indole]-2'-one
CID 162976206

Frequently Asked Questions

What is the IUPAC name of (1'R,3R,8'S)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2,3'-dione?
The IUPAC name of (1'R,3R,8'S)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2,3'-dione (CID 135014276) is (1'R,3R,8'S)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2,3'-dione.
What is the SMILES notation for (1'R,3R,8'S)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2,3'-dione?
The canonical SMILES for (1'R,3R,8'S)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2,3'-dione is C=CC12C(=O)N(C)C3C4CO[C@@H](C[C@H]41)[C@@]1(C(=O)Nc4ccccc41)C32.
What is the InChIKey of (1'R,3R,8'S)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2,3'-dione?
The InChIKey is WOURMHFKVOXOOP-KXIOQANTSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-3-19-12-8-14-20(11-6-4-5-7-13(11)21-17(20)23)16(19)15(10(12)9-25-14)22(2)18(19)24/h3-7,10,12,14-16H,1,8-9H2,2H3,(H,21,23)/t10?,12-,14+,15?,16?,19?,20-/m1/s1.
What are the key properties of (1'R,3R,8'S)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2,3'-dione?
(1'R,3R,8'S)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2,3'-dione has a molecular weight of 336.39 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,3R,8'S)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2,3'-dione is sourced from PubChem (CID 135014276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).