methyl (1'R,7'S,8'S,9'S)-9'-ethyl-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate

C21H26N2O3 — CID 102121233

IUPACmethyl (1'R,7'S,8'S,9'S)-9'-ethyl-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate
SMILESCC[C@H]1C[C@H]2CN3CCC4(Nc5ccccc5C4=O)[C@](C(=O)OC)(C2)[C@H]13
InChIInChI=1S/C21H26N2O3/c1-3-14-10-13-11-20(19(25)26-2)17(14)23(12-13)9-8-21(20)18(24)15-6-4-5-7-16(15)22-21/h4-7,13-14,17,22H,3,8-12H2,1-2H3/t13-,14+,17+,20-,21?/m1/s1
InChIKeyBXHQWEMRWSKGAS-AAULNZKKSA-N
MW354.45 g/mol
LogP2.72
Rot. Bonds2

About methyl (1'R,7'S,8'S,9'S)-9'-ethyl-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate

methyl (1'R,7'S,8'S,9'S)-9'-ethyl-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate (PubChem CID 102121233) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl (1'R,7'S,8'S,9'S)-9'-ethyl-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate.

Molecular Properties

Compound Namemethyl (1'R,7'S,8'S,9'S)-9'-ethyl-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate
PubChem CID102121233
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Namemethyl (1'R,7'S,8'S,9'S)-9'-ethyl-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate
SMILESCC[C@H]1C[C@H]2CN3CCC4(Nc5ccccc5C4=O)[C@](C(=O)OC)(C2)[C@H]13
InChIInChI=1S/C21H26N2O3/c1-3-14-10-13-11-20(19(25)26-2)17(14)23(12-13)9-8-21(20)18(24)15-6-4-5-7-16(15)22-21/h4-7,13-14,17,22H,3,8-12H2,1-2H3/t13-,14+,17+,20-,21?/m1/s1
InChIKeyBXHQWEMRWSKGAS-AAULNZKKSA-N
XLogP2.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1'R,7'S,8'S,9'S)-9'-ethyl-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate with MolForge

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Related Compounds

methyl (1'R,2S,7'S,8'S,9'S)-9'-[(1S)-1-hydroxyethyl]-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate
CID 139045392
methyl 9'-(1-hydroxyethyl)-6-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate
CID 162902068
methyl (18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 146165054
methyl (1S,15R,17S,18S)-17-ethyl-11-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 163067417
methyl 10-[2-(methylamino)ethyl]-6-(2-methylphenyl)-7-propyl-3-azatricyclo[6.3.1.03,9]dodec-6-ene-8-carboxylate
CID 123431796
(1'S,2S,7'S,8'R,9'R)-9'-ethyl-5-methoxyspiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-3-one
CID 638243
methyl (1R,15S,17R,18R)-17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 172866502
methyl (1R,4aS,5aR,6S,10aS)-1-methyl-3'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,2'-1H-indole]-4-carboxylate
CID 162954019
methyl (1S,15S,17S,18R)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 51381069
methyl (15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 118351504
methyl (2R,5'aR,8'R,9'R,9'aS,10'aS)-8'-hydroxy-3-oxospiro[1H-indole-2,1'-3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline]-9'-carboxylate
CID 163018905
methyl 2-[(2R,8'S,8'aS)-8'-ethyl-3-oxospiro[1H-indole-2,1'-2,3,5,6,7,8a-hexahydroindolizine]-8'-yl]acetate
CID 153284539

Frequently Asked Questions

What is the IUPAC name of methyl (1'R,7'S,8'S,9'S)-9'-ethyl-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate?
The IUPAC name of methyl (1'R,7'S,8'S,9'S)-9'-ethyl-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate (CID 102121233) is methyl (1'R,7'S,8'S,9'S)-9'-ethyl-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate.
What is the SMILES notation for methyl (1'R,7'S,8'S,9'S)-9'-ethyl-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate?
The canonical SMILES for methyl (1'R,7'S,8'S,9'S)-9'-ethyl-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate is CC[C@H]1C[C@H]2CN3CCC4(Nc5ccccc5C4=O)[C@](C(=O)OC)(C2)[C@H]13.
What is the InChIKey of methyl (1'R,7'S,8'S,9'S)-9'-ethyl-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate?
The InChIKey is BXHQWEMRWSKGAS-AAULNZKKSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-3-14-10-13-11-20(19(25)26-2)17(14)23(12-13)9-8-21(20)18(24)15-6-4-5-7-16(15)22-21/h4-7,13-14,17,22H,3,8-12H2,1-2H3/t13-,14+,17+,20-,21?/m1/s1.
What are the key properties of methyl (1'R,7'S,8'S,9'S)-9'-ethyl-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate?
methyl (1'R,7'S,8'S,9'S)-9'-ethyl-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'R,7'S,8'S,9'S)-9'-ethyl-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate is sourced from PubChem (CID 102121233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).