(3R)-3-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-(2-hydroxyethyl)-1H-indol-2-one

C19H24N2O2 — CID 11197752

IUPAC(3R)-3-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-(2-hydroxyethyl)-1H-indol-2-one
SMILESC=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@]1(CCO)C(=O)Nc2ccccc21
InChIInChI=1S/C19H24N2O2/c1-2-13-12-21-9-7-14(13)11-17(21)19(8-10-22)15-5-3-4-6-16(15)20-18(19)23/h2-6,13-14,17,22H,1,7-12H2,(H,20,23)/t13-,14+,17+,19-/m1/s1
InChIKeyMUTOOCDUQXGEEC-MCPREKNCSA-N
MW312.41 g/mol
LogP2.16
Rot. Bonds4

About (3R)-3-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-(2-hydroxyethyl)-1H-indol-2-one

(3R)-3-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-(2-hydroxyethyl)-1H-indol-2-one (PubChem CID 11197752) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is (3R)-3-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-(2-hydroxyethyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3R)-3-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-(2-hydroxyethyl)-1H-indol-2-one
PubChem CID11197752
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name(3R)-3-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-(2-hydroxyethyl)-1H-indol-2-one
SMILESC=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@]1(CCO)C(=O)Nc2ccccc21
InChIInChI=1S/C19H24N2O2/c1-2-13-12-21-9-7-14(13)11-17(21)19(8-10-22)15-5-3-4-6-16(15)20-18(19)23/h2-6,13-14,17,22H,1,7-12H2,(H,20,23)/t13-,14+,17+,19-/m1/s1
InChIKeyMUTOOCDUQXGEEC-MCPREKNCSA-N
XLogP2.16
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-(2-hydroxyethyl)-1H-indol-2-one?
The IUPAC name of (3R)-3-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-(2-hydroxyethyl)-1H-indol-2-one (CID 11197752) is (3R)-3-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-(2-hydroxyethyl)-1H-indol-2-one.
What is the SMILES notation for (3R)-3-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-(2-hydroxyethyl)-1H-indol-2-one?
The canonical SMILES for (3R)-3-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-(2-hydroxyethyl)-1H-indol-2-one is C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@]1(CCO)C(=O)Nc2ccccc21.
What is the InChIKey of (3R)-3-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-(2-hydroxyethyl)-1H-indol-2-one?
The InChIKey is MUTOOCDUQXGEEC-MCPREKNCSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-2-13-12-21-9-7-14(13)11-17(21)19(8-10-22)15-5-3-4-6-16(15)20-18(19)23/h2-6,13-14,17,22H,1,7-12H2,(H,20,23)/t13-,14+,17+,19-/m1/s1.
What are the key properties of (3R)-3-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-(2-hydroxyethyl)-1H-indol-2-one?
(3R)-3-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-(2-hydroxyethyl)-1H-indol-2-one has a molecular weight of 312.41 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-(2-hydroxyethyl)-1H-indol-2-one is sourced from PubChem (CID 11197752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).