(1R,2S,5R,7S)-2-(2-hydroxypropyl)-1'-methylspiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one

C20H26N2O3 — CID 176729905

IUPAC(1R,2S,5R,7S)-2-(2-hydroxypropyl)-1'-methylspiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one
SMILESCC(O)C[C@@H]1CC2N3COC[C@H]1[C@@H]3C[C@]21C(=O)N(C)c2ccccc21
InChIInChI=1S/C20H26N2O3/c1-12(23)7-13-8-18-20(9-17-14(13)10-25-11-22(17)18)15-5-3-4-6-16(15)21(2)19(20)24/h3-6,12-14,17-18,23H,7-11H2,1-2H3/t12?,13-,14-,17+,18?,20-/m1/s1
InChIKeyIEZFIXTXFGQQGQ-RGGDROEASA-N
MW342.44 g/mol
LogP1.74
Rot. Bonds2

About (1R,2S,5R,7S)-2-(2-hydroxypropyl)-1'-methylspiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one

(1R,2S,5R,7S)-2-(2-hydroxypropyl)-1'-methylspiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one (PubChem CID 176729905) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is (1R,2S,5R,7S)-2-(2-hydroxypropyl)-1'-methylspiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one.

Molecular Properties

Compound Name(1R,2S,5R,7S)-2-(2-hydroxypropyl)-1'-methylspiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one
PubChem CID176729905
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name(1R,2S,5R,7S)-2-(2-hydroxypropyl)-1'-methylspiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one
SMILESCC(O)C[C@@H]1CC2N3COC[C@H]1[C@@H]3C[C@]21C(=O)N(C)c2ccccc21
InChIInChI=1S/C20H26N2O3/c1-12(23)7-13-8-18-20(9-17-14(13)10-25-11-22(17)18)15-5-3-4-6-16(15)21(2)19(20)24/h3-6,12-14,17-18,23H,7-11H2,1-2H3/t12?,13-,14-,17+,18?,20-/m1/s1
InChIKeyIEZFIXTXFGQQGQ-RGGDROEASA-N
XLogP1.74
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2S,5R,7S)-2-(2-hydroxypropyl)-1'-methylspiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one with MolForge

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Related Compounds

(1R,2S,4S,5R,7S)-2-(2-hydroxypropyl)-1'-methylspiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one
CID 118715146
(1R,2S,3S,5S,6S,9Z)-9-ethylidene-2-(hydroxymethyl)-1'-methylspiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2'-one
CID 162917448
methyl (1R,3S,5S,6S,9Z)-9-ethylidene-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate
CID 102116997
2-amino-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 84719129
methyl 9-ethylidene-2-(hydroxymethyl)-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate
CID 624294
methyl 9-ethyl-2-(hydroxymethyl)-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate
CID 624565
(1R,2R)-2-(4-fluorophenyl)-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 71606779
(1S,2R,3S,5S,6S)-2-(hydroxymethyl)-1'-methyl-3-(2-oxopropyl)spiro[8-azabicyclo[3.2.1]octane-6,3'-indole]-2'-one
CID 15884898
(1R,2R,7R,9R,10S)-6-acetyl-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one
CID 159030971
methyl 1,1'-dimethyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-indole]-4-carboxylate
CID 13362420
methyl (3R)-1-methyl-2-oxo-3-propan-2-ylindole-3-carboxylate
CID 171828755
N,N-diethyl-1-methyl-2-oxospiro[indole-3,3'-oxirane]-2'-carboxamide
CID 102335116

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,7S)-2-(2-hydroxypropyl)-1'-methylspiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one?
The IUPAC name of (1R,2S,5R,7S)-2-(2-hydroxypropyl)-1'-methylspiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one (CID 176729905) is (1R,2S,5R,7S)-2-(2-hydroxypropyl)-1'-methylspiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one.
What is the SMILES notation for (1R,2S,5R,7S)-2-(2-hydroxypropyl)-1'-methylspiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one?
The canonical SMILES for (1R,2S,5R,7S)-2-(2-hydroxypropyl)-1'-methylspiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one is CC(O)C[C@@H]1CC2N3COC[C@H]1[C@@H]3C[C@]21C(=O)N(C)c2ccccc21.
What is the InChIKey of (1R,2S,5R,7S)-2-(2-hydroxypropyl)-1'-methylspiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one?
The InChIKey is IEZFIXTXFGQQGQ-RGGDROEASA-N. The full InChI is InChI=1S/C20H26N2O3/c1-12(23)7-13-8-18-20(9-17-14(13)10-25-11-22(17)18)15-5-3-4-6-16(15)21(2)19(20)24/h3-6,12-14,17-18,23H,7-11H2,1-2H3/t12?,13-,14-,17+,18?,20-/m1/s1.
What are the key properties of (1R,2S,5R,7S)-2-(2-hydroxypropyl)-1'-methylspiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one?
(1R,2S,5R,7S)-2-(2-hydroxypropyl)-1'-methylspiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one has a molecular weight of 342.44 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,7S)-2-(2-hydroxypropyl)-1'-methylspiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one is sourced from PubChem (CID 176729905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).