(2S,4R,5S)-2,5-bis(3-methoxyphenyl)-1'-prop-2-ynylspiro[1,3-dioxolane-4,3'-indole]-2'-one

C27H23NO5 — CID 132567761

IUPAC(2S,4R,5S)-2,5-bis(3-methoxyphenyl)-1'-prop-2-ynylspiro[1,3-dioxolane-4,3'-indole]-2'-one
SMILESC#CCN1C(=O)[C@@]2(O[C@@H](c3cccc(OC)c3)O[C@H]2c2cccc(OC)c2)c2ccccc21
InChIInChI=1S/C27H23NO5/c1-4-15-28-23-14-6-5-13-22(23)27(26(28)29)24(18-9-7-11-20(16-18)30-2)32-25(33-27)19-10-8-12-21(17-19)31-3/h1,5-14,16-17,24-25H,15H2,2-3H3/t24-,25-,27+/m0/s1
InChIKeyAYPYWPXCBQRPIW-OHSXHVKISA-N
MW441.48 g/mol
LogP4.37
Rot. Bonds5

About (2S,4R,5S)-2,5-bis(3-methoxyphenyl)-1'-prop-2-ynylspiro[1,3-dioxolane-4,3'-indole]-2'-one

(2S,4R,5S)-2,5-bis(3-methoxyphenyl)-1'-prop-2-ynylspiro[1,3-dioxolane-4,3'-indole]-2'-one (PubChem CID 132567761) has the molecular formula C27H23NO5 and a molecular weight of 441.48 g/mol. Its IUPAC name is (2S,4R,5S)-2,5-bis(3-methoxyphenyl)-1'-prop-2-ynylspiro[1,3-dioxolane-4,3'-indole]-2'-one.

Molecular Properties

Compound Name(2S,4R,5S)-2,5-bis(3-methoxyphenyl)-1'-prop-2-ynylspiro[1,3-dioxolane-4,3'-indole]-2'-one
PubChem CID132567761
Molecular FormulaC27H23NO5
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Name(2S,4R,5S)-2,5-bis(3-methoxyphenyl)-1'-prop-2-ynylspiro[1,3-dioxolane-4,3'-indole]-2'-one
SMILESC#CCN1C(=O)[C@@]2(O[C@@H](c3cccc(OC)c3)O[C@H]2c2cccc(OC)c2)c2ccccc21
InChIInChI=1S/C27H23NO5/c1-4-15-28-23-14-6-5-13-22(23)27(26(28)29)24(18-9-7-11-20(16-18)30-2)32-25(33-27)19-10-8-12-21(17-19)31-3/h1,5-14,16-17,24-25H,15H2,2-3H3/t24-,25-,27+/m0/s1
InChIKeyAYPYWPXCBQRPIW-OHSXHVKISA-N
XLogP4.37
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,3'S)-1-prop-2-ynyl-3'-(3,4,5-trimethoxyphenyl)spiro[indole-3,2'-oxirane]-2-one
CID 135000928
(3R,4'R)-5-methoxy-3'-methylidene-4'-phenyl-1-prop-2-ynylspiro[indole-3,5'-oxolane]-2,2'-dione
CID 102143089
CID 102052371
CID 102052371
1-ethyl-3-(3-methoxyphenyl)-3H-indol-2-one
CID 141342791
2'-oxo-1'-prop-2-ynylspiro[5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1,3'-indole]-3,4-dicarbonitrile
CID 139218249
dimethyl (2R,5R)-2-(furan-2-yl)-2'-oxo-1'-prop-2-ynylspiro[2H-furan-5,3'-indole]-3,4-dicarboxylate
CID 11269779
(1R,3R,3aR,6aR)-5-(2-methoxyphenyl)-1-methyl-1'-prop-2-ynylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 7320518
5-bromo-3,3-dimethoxy-1-prop-2-ynylindol-2-one
CID 166441542
3-hydroxy-3-prop-2-enyl-1-prop-2-ynylindol-2-one
CID 162398841
2-(3-methoxyphenyl)-1,3-dioxolane
CID 11062994
(1S)-5'-fluoro-6-methoxy-1'-prop-2-ynylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 57384420
2-(3,3-dimethyl-2-oxoindol-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 22583355

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-2,5-bis(3-methoxyphenyl)-1'-prop-2-ynylspiro[1,3-dioxolane-4,3'-indole]-2'-one?
The IUPAC name of (2S,4R,5S)-2,5-bis(3-methoxyphenyl)-1'-prop-2-ynylspiro[1,3-dioxolane-4,3'-indole]-2'-one (CID 132567761) is (2S,4R,5S)-2,5-bis(3-methoxyphenyl)-1'-prop-2-ynylspiro[1,3-dioxolane-4,3'-indole]-2'-one.
What is the SMILES notation for (2S,4R,5S)-2,5-bis(3-methoxyphenyl)-1'-prop-2-ynylspiro[1,3-dioxolane-4,3'-indole]-2'-one?
The canonical SMILES for (2S,4R,5S)-2,5-bis(3-methoxyphenyl)-1'-prop-2-ynylspiro[1,3-dioxolane-4,3'-indole]-2'-one is C#CCN1C(=O)[C@@]2(O[C@@H](c3cccc(OC)c3)O[C@H]2c2cccc(OC)c2)c2ccccc21.
What is the InChIKey of (2S,4R,5S)-2,5-bis(3-methoxyphenyl)-1'-prop-2-ynylspiro[1,3-dioxolane-4,3'-indole]-2'-one?
The InChIKey is AYPYWPXCBQRPIW-OHSXHVKISA-N. The full InChI is InChI=1S/C27H23NO5/c1-4-15-28-23-14-6-5-13-22(23)27(26(28)29)24(18-9-7-11-20(16-18)30-2)32-25(33-27)19-10-8-12-21(17-19)31-3/h1,5-14,16-17,24-25H,15H2,2-3H3/t24-,25-,27+/m0/s1.
What are the key properties of (2S,4R,5S)-2,5-bis(3-methoxyphenyl)-1'-prop-2-ynylspiro[1,3-dioxolane-4,3'-indole]-2'-one?
(2S,4R,5S)-2,5-bis(3-methoxyphenyl)-1'-prop-2-ynylspiro[1,3-dioxolane-4,3'-indole]-2'-one has a molecular weight of 441.48 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-2,5-bis(3-methoxyphenyl)-1'-prop-2-ynylspiro[1,3-dioxolane-4,3'-indole]-2'-one is sourced from PubChem (CID 132567761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).