(1'S,2S,3'S,6'S,9'Z)-9'-ethylidene-2'-(hydroxymethyl)spiro[1H-indole-2,5'-7-azatricyclo[4.3.1.03,7]decane]-3-one

C19H22N2O2 — CID 162967930

IUPAC(1'S,2S,3'S,6'S,9'Z)-9'-ethylidene-2'-(hydroxymethyl)spiro[1H-indole-2,5'-7-azatricyclo[4.3.1.03,7]decane]-3-one
SMILESC/C=C1\CN2[C@H]3C[C@H]1C(CO)[C@@H]2C[C@]31Nc2ccccc2C1=O
InChIInChI=1S/C19H22N2O2/c1-2-11-9-21-16-8-19(17(21)7-13(11)14(16)10-22)18(23)12-5-3-4-6-15(12)20-19/h2-6,13-14,16-17,20,22H,7-10H2,1H3/b11-2+/t13-,14?,16+,17+,19+/m1/s1
InChIKeyLQTOLYYQLWIGMJ-CICPHUBXSA-N
MW310.40 g/mol
LogP2.06
Rot. Bonds1

About (1'S,2S,3'S,6'S,9'Z)-9'-ethylidene-2'-(hydroxymethyl)spiro[1H-indole-2,5'-7-azatricyclo[4.3.1.03,7]decane]-3-one

(1'S,2S,3'S,6'S,9'Z)-9'-ethylidene-2'-(hydroxymethyl)spiro[1H-indole-2,5'-7-azatricyclo[4.3.1.03,7]decane]-3-one (PubChem CID 162967930) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (1'S,2S,3'S,6'S,9'Z)-9'-ethylidene-2'-(hydroxymethyl)spiro[1H-indole-2,5'-7-azatricyclo[4.3.1.03,7]decane]-3-one.

Molecular Properties

Compound Name(1'S,2S,3'S,6'S,9'Z)-9'-ethylidene-2'-(hydroxymethyl)spiro[1H-indole-2,5'-7-azatricyclo[4.3.1.03,7]decane]-3-one
PubChem CID162967930
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name(1'S,2S,3'S,6'S,9'Z)-9'-ethylidene-2'-(hydroxymethyl)spiro[1H-indole-2,5'-7-azatricyclo[4.3.1.03,7]decane]-3-one
SMILESC/C=C1\CN2[C@H]3C[C@H]1C(CO)[C@@H]2C[C@]31Nc2ccccc2C1=O
InChIInChI=1S/C19H22N2O2/c1-2-11-9-21-16-8-19(17(21)7-13(11)14(16)10-22)18(23)12-5-3-4-6-15(12)20-19/h2-6,13-14,16-17,20,22H,7-10H2,1H3/b11-2+/t13-,14?,16+,17+,19+/m1/s1
InChIKeyLQTOLYYQLWIGMJ-CICPHUBXSA-N
XLogP2.06
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'S,2S,3'S,6'S,9'Z)-9'-ethylidene-2'-(hydroxymethyl)spiro[1H-indole-2,5'-7-azatricyclo[4.3.1.03,7]decane]-3-one with MolForge

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Related Compounds

(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
[(1S,13S,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
CID 175754476
methyl (1R,11S,14E,15S,17S)-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
CID 21126278
(9S,10S,12S,13E,17S,18R)-13-ethylidene-17-(hydroxymethyl)-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol
CID 11738843
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
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
[(1S,12S,14R,15E)-15-ethylidene-6-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol
CID 20840023
[(15E)-15-ethylidene-7-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol
CID 5373516
(1S,15Z)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
CID 51346118
(12S,14S)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
CID 6398567
(1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol
CID 98042550
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

Frequently Asked Questions

What is the IUPAC name of (1'S,2S,3'S,6'S,9'Z)-9'-ethylidene-2'-(hydroxymethyl)spiro[1H-indole-2,5'-7-azatricyclo[4.3.1.03,7]decane]-3-one?
The IUPAC name of (1'S,2S,3'S,6'S,9'Z)-9'-ethylidene-2'-(hydroxymethyl)spiro[1H-indole-2,5'-7-azatricyclo[4.3.1.03,7]decane]-3-one (CID 162967930) is (1'S,2S,3'S,6'S,9'Z)-9'-ethylidene-2'-(hydroxymethyl)spiro[1H-indole-2,5'-7-azatricyclo[4.3.1.03,7]decane]-3-one.
What is the SMILES notation for (1'S,2S,3'S,6'S,9'Z)-9'-ethylidene-2'-(hydroxymethyl)spiro[1H-indole-2,5'-7-azatricyclo[4.3.1.03,7]decane]-3-one?
The canonical SMILES for (1'S,2S,3'S,6'S,9'Z)-9'-ethylidene-2'-(hydroxymethyl)spiro[1H-indole-2,5'-7-azatricyclo[4.3.1.03,7]decane]-3-one is C/C=C1\CN2[C@H]3C[C@H]1C(CO)[C@@H]2C[C@]31Nc2ccccc2C1=O.
What is the InChIKey of (1'S,2S,3'S,6'S,9'Z)-9'-ethylidene-2'-(hydroxymethyl)spiro[1H-indole-2,5'-7-azatricyclo[4.3.1.03,7]decane]-3-one?
The InChIKey is LQTOLYYQLWIGMJ-CICPHUBXSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-2-11-9-21-16-8-19(17(21)7-13(11)14(16)10-22)18(23)12-5-3-4-6-15(12)20-19/h2-6,13-14,16-17,20,22H,7-10H2,1H3/b11-2+/t13-,14?,16+,17+,19+/m1/s1.
What are the key properties of (1'S,2S,3'S,6'S,9'Z)-9'-ethylidene-2'-(hydroxymethyl)spiro[1H-indole-2,5'-7-azatricyclo[4.3.1.03,7]decane]-3-one?
(1'S,2S,3'S,6'S,9'Z)-9'-ethylidene-2'-(hydroxymethyl)spiro[1H-indole-2,5'-7-azatricyclo[4.3.1.03,7]decane]-3-one has a molecular weight of 310.40 g/mol, XLogP of 2.06, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2S,3'S,6'S,9'Z)-9'-ethylidene-2'-(hydroxymethyl)spiro[1H-indole-2,5'-7-azatricyclo[4.3.1.03,7]decane]-3-one is sourced from PubChem (CID 162967930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).