(3S,3'S)-1-prop-2-ynyl-3'-(3,4,5-trimethoxyphenyl)spiro[indole-3,2'-oxirane]-2-one

C21H19NO5 — CID 135000928

IUPAC(3S,3'S)-1-prop-2-ynyl-3'-(3,4,5-trimethoxyphenyl)spiro[indole-3,2'-oxirane]-2-one
SMILESC#CCN1C(=O)[C@]2(O[C@H]2c2cc(OC)c(OC)c(OC)c2)c2ccccc21
InChIInChI=1S/C21H19NO5/c1-5-10-22-15-9-7-6-8-14(15)21(20(22)23)19(27-21)13-11-16(24-2)18(26-4)17(12-13)25-3/h1,6-9,11-12,19H,10H2,2-4H3/t19-,21-/m0/s1
InChIKeyAMBHIFPJVDZVLX-FPOVZHCZSA-N
MW365.39 g/mol
LogP2.66
Rot. Bonds5

About (3S,3'S)-1-prop-2-ynyl-3'-(3,4,5-trimethoxyphenyl)spiro[indole-3,2'-oxirane]-2-one

(3S,3'S)-1-prop-2-ynyl-3'-(3,4,5-trimethoxyphenyl)spiro[indole-3,2'-oxirane]-2-one (PubChem CID 135000928) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is (3S,3'S)-1-prop-2-ynyl-3'-(3,4,5-trimethoxyphenyl)spiro[indole-3,2'-oxirane]-2-one.

Molecular Properties

Compound Name(3S,3'S)-1-prop-2-ynyl-3'-(3,4,5-trimethoxyphenyl)spiro[indole-3,2'-oxirane]-2-one
PubChem CID135000928
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name(3S,3'S)-1-prop-2-ynyl-3'-(3,4,5-trimethoxyphenyl)spiro[indole-3,2'-oxirane]-2-one
SMILESC#CCN1C(=O)[C@]2(O[C@H]2c2cc(OC)c(OC)c(OC)c2)c2ccccc21
InChIInChI=1S/C21H19NO5/c1-5-10-22-15-9-7-6-8-14(15)21(20(22)23)19(27-21)13-11-16(24-2)18(26-4)17(12-13)25-3/h1,6-9,11-12,19H,10H2,2-4H3/t19-,21-/m0/s1
InChIKeyAMBHIFPJVDZVLX-FPOVZHCZSA-N
XLogP2.66
TPSA60.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,3'S)-1-prop-2-ynyl-3'-(3,4,5-trimethoxyphenyl)spiro[indole-3,2'-oxirane]-2-one?
The IUPAC name of (3S,3'S)-1-prop-2-ynyl-3'-(3,4,5-trimethoxyphenyl)spiro[indole-3,2'-oxirane]-2-one (CID 135000928) is (3S,3'S)-1-prop-2-ynyl-3'-(3,4,5-trimethoxyphenyl)spiro[indole-3,2'-oxirane]-2-one.
What is the SMILES notation for (3S,3'S)-1-prop-2-ynyl-3'-(3,4,5-trimethoxyphenyl)spiro[indole-3,2'-oxirane]-2-one?
The canonical SMILES for (3S,3'S)-1-prop-2-ynyl-3'-(3,4,5-trimethoxyphenyl)spiro[indole-3,2'-oxirane]-2-one is C#CCN1C(=O)[C@]2(O[C@H]2c2cc(OC)c(OC)c(OC)c2)c2ccccc21.
What is the InChIKey of (3S,3'S)-1-prop-2-ynyl-3'-(3,4,5-trimethoxyphenyl)spiro[indole-3,2'-oxirane]-2-one?
The InChIKey is AMBHIFPJVDZVLX-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H19NO5/c1-5-10-22-15-9-7-6-8-14(15)21(20(22)23)19(27-21)13-11-16(24-2)18(26-4)17(12-13)25-3/h1,6-9,11-12,19H,10H2,2-4H3/t19-,21-/m0/s1.
What are the key properties of (3S,3'S)-1-prop-2-ynyl-3'-(3,4,5-trimethoxyphenyl)spiro[indole-3,2'-oxirane]-2-one?
(3S,3'S)-1-prop-2-ynyl-3'-(3,4,5-trimethoxyphenyl)spiro[indole-3,2'-oxirane]-2-one has a molecular weight of 365.39 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S)-1-prop-2-ynyl-3'-(3,4,5-trimethoxyphenyl)spiro[indole-3,2'-oxirane]-2-one is sourced from PubChem (CID 135000928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).