(1R,2S,4S,7E,8R,9S)-7-ethylidene-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-1H-indole]-2'-one

C20H24N2O2 — CID 163188162

IUPAC(1R,2S,4S,7E,8R,9S)-7-ethylidene-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-1H-indole]-2'-one
SMILESC/C=C1/CN(C)[C@H]2C[C@@]3(C(=O)Nc4ccccc43)[C@H]3C[C@@H]1[C@@H]2CO3
InChIInChI=1S/C20H24N2O2/c1-3-12-10-22(2)17-9-20(18-8-13(12)14(17)11-24-18)15-6-4-5-7-16(15)21-19(20)23/h3-7,13-14,17-18H,8-11H2,1-2H3,(H,21,23)/b12-3-/t13-,14-,17-,18+,20-/m0/s1
InChIKeyIXIZTCDEVAKIBV-LQBHTWSZSA-N
MW324.42 g/mol
LogP2.56
Rot. Bonds

About (1R,2S,4S,7E,8R,9S)-7-ethylidene-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-1H-indole]-2'-one

(1R,2S,4S,7E,8R,9S)-7-ethylidene-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-1H-indole]-2'-one (PubChem CID 163188162) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is (1R,2S,4S,7E,8R,9S)-7-ethylidene-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name(1R,2S,4S,7E,8R,9S)-7-ethylidene-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-1H-indole]-2'-one
PubChem CID163188162
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name(1R,2S,4S,7E,8R,9S)-7-ethylidene-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-1H-indole]-2'-one
SMILESC/C=C1/CN(C)[C@H]2C[C@@]3(C(=O)Nc4ccccc43)[C@H]3C[C@@H]1[C@@H]2CO3
InChIInChI=1S/C20H24N2O2/c1-3-12-10-22(2)17-9-20(18-8-13(12)14(17)11-24-18)15-6-4-5-7-16(15)21-19(20)23/h3-7,13-14,17-18H,8-11H2,1-2H3,(H,21,23)/b12-3-/t13-,14-,17-,18+,20-/m0/s1
InChIKeyIXIZTCDEVAKIBV-LQBHTWSZSA-N
XLogP2.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,4S,7E,8R,9S)-7-ethylidene-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-1H-indole]-2'-one with MolForge

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Related Compounds

(1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxy-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one
CID 44583832
(1R,3R,8S,10S,11S)-4-ethylidene-8-[2-[[2-[(1R,3R,4Z,8S,10S,11S)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-8-yl]-5-methoxyphenyl]diazenyl]-4-methoxyphenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one
CID 163193191
(4Z)-4-ethylidene-8-[4-hydroxy-2-(methoxymethyl)phenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one
CID 5319437
(1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxy-2'-oxospiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-5-carbaldehyde
CID 122183789
5-ethenyl-3-methylspiro[12-oxa-3-azatetracyclo[7.2.1.02,6.05,11]dodecane-8,3'-1H-indole]-2'-one
CID 162976206
(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
(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
(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,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
(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
CID 10076536
CID 10076536
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,7E,8R,9S)-7-ethylidene-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-1H-indole]-2'-one?
The IUPAC name of (1R,2S,4S,7E,8R,9S)-7-ethylidene-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-1H-indole]-2'-one (CID 163188162) is (1R,2S,4S,7E,8R,9S)-7-ethylidene-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-1H-indole]-2'-one.
What is the SMILES notation for (1R,2S,4S,7E,8R,9S)-7-ethylidene-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-1H-indole]-2'-one?
The canonical SMILES for (1R,2S,4S,7E,8R,9S)-7-ethylidene-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-1H-indole]-2'-one is C/C=C1/CN(C)[C@H]2C[C@@]3(C(=O)Nc4ccccc43)[C@H]3C[C@@H]1[C@@H]2CO3.
What is the InChIKey of (1R,2S,4S,7E,8R,9S)-7-ethylidene-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-1H-indole]-2'-one?
The InChIKey is IXIZTCDEVAKIBV-LQBHTWSZSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-3-12-10-22(2)17-9-20(18-8-13(12)14(17)11-24-18)15-6-4-5-7-16(15)21-19(20)23/h3-7,13-14,17-18H,8-11H2,1-2H3,(H,21,23)/b12-3-/t13-,14-,17-,18+,20-/m0/s1.
What are the key properties of (1R,2S,4S,7E,8R,9S)-7-ethylidene-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-1H-indole]-2'-one?
(1R,2S,4S,7E,8R,9S)-7-ethylidene-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-1H-indole]-2'-one has a molecular weight of 324.42 g/mol, XLogP of 2.56, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,7E,8R,9S)-7-ethylidene-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-1H-indole]-2'-one is sourced from PubChem (CID 163188162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).