1-(anthracen-9-ylmethyl)-5-methoxy-2'-methylidenespiro[indole-3,5'-oxolane]-2,3'-dione

C28H21NO4 — CID 71480243

IUPAC1-(anthracen-9-ylmethyl)-5-methoxy-2'-methylidenespiro[indole-3,5'-oxolane]-2,3'-dione
SMILESC=C1OC2(CC1=O)C(=O)N(Cc1c3ccccc3cc3ccccc13)c1ccc(OC)cc12
InChIInChI=1S/C28H21NO4/c1-17-26(30)15-28(33-17)24-14-20(32-2)11-12-25(24)29(27(28)31)16-23-21-9-5-3-7-18(21)13-19-8-4-6-10-22(19)23/h3-14H,1,15-16H2,2H3
InChIKeyKZNKNSBCJHVCHB-UHFFFAOYSA-N
MW435.48 g/mol
LogP5.25
Rot. Bonds3

About 1-(anthracen-9-ylmethyl)-5-methoxy-2'-methylidenespiro[indole-3,5'-oxolane]-2,3'-dione

1-(anthracen-9-ylmethyl)-5-methoxy-2'-methylidenespiro[indole-3,5'-oxolane]-2,3'-dione (PubChem CID 71480243) has the molecular formula C28H21NO4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 1-(anthracen-9-ylmethyl)-5-methoxy-2'-methylidenespiro[indole-3,5'-oxolane]-2,3'-dione.

Molecular Properties

Compound Name1-(anthracen-9-ylmethyl)-5-methoxy-2'-methylidenespiro[indole-3,5'-oxolane]-2,3'-dione
PubChem CID71480243
Molecular FormulaC28H21NO4
Molecular Weight435.48 g/mol
Exact Mass435.15
IUPAC Name1-(anthracen-9-ylmethyl)-5-methoxy-2'-methylidenespiro[indole-3,5'-oxolane]-2,3'-dione
SMILESC=C1OC2(CC1=O)C(=O)N(Cc1c3ccccc3cc3ccccc13)c1ccc(OC)cc12
InChIInChI=1S/C28H21NO4/c1-17-26(30)15-28(33-17)24-14-20(32-2)11-12-25(24)29(27(28)31)16-23-21-9-5-3-7-18(21)13-19-8-4-6-10-22(19)23/h3-14H,1,15-16H2,2H3
InChIKeyKZNKNSBCJHVCHB-UHFFFAOYSA-N
XLogP5.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(3R,4'R)-5-methoxy-3'-methylidene-4'-phenyl-1-prop-2-ynylspiro[indole-3,5'-oxolane]-2,2'-dione
CID 102143089
(5'Z)-1-benzyl-5'-benzylidene-6-methoxyspiro[indole-3,2'-oxolane]-2-one
CID 54761735
1'-benzyl-5'-methoxyspiro[cyclopropane-1,3'-indole]-2'-one;1H-indazole
CID 166128782
3-acetyl-1,3-dibenzyl-5-methoxyindol-2-one
CID 11014506
13,14,15-trimethoxy-10-[(4-methoxyphenyl)methyl]-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one
CID 10993680
3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 2914470
(3R)-3-chloro-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one
CID 97033010
1-benzyl-6-methoxy-3,3-dimethylindol-2-one
CID 1201570
(3R)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one
CID 24862080
1'-[(2-chlorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46014824
(3R)-1-benzyl-3-hydroxy-5-methoxy-3-[(2R)-2-phenylbut-3-enyl]indol-2-one
CID 134952514
(2S)-2-(4-hydroxyphenyl)-7-methoxy-2-phenyl-3H-chromen-4-one
CID 150532948

Frequently Asked Questions

What is the IUPAC name of 1-(anthracen-9-ylmethyl)-5-methoxy-2'-methylidenespiro[indole-3,5'-oxolane]-2,3'-dione?
The IUPAC name of 1-(anthracen-9-ylmethyl)-5-methoxy-2'-methylidenespiro[indole-3,5'-oxolane]-2,3'-dione (CID 71480243) is 1-(anthracen-9-ylmethyl)-5-methoxy-2'-methylidenespiro[indole-3,5'-oxolane]-2,3'-dione.
What is the SMILES notation for 1-(anthracen-9-ylmethyl)-5-methoxy-2'-methylidenespiro[indole-3,5'-oxolane]-2,3'-dione?
The canonical SMILES for 1-(anthracen-9-ylmethyl)-5-methoxy-2'-methylidenespiro[indole-3,5'-oxolane]-2,3'-dione is C=C1OC2(CC1=O)C(=O)N(Cc1c3ccccc3cc3ccccc13)c1ccc(OC)cc12.
What is the InChIKey of 1-(anthracen-9-ylmethyl)-5-methoxy-2'-methylidenespiro[indole-3,5'-oxolane]-2,3'-dione?
The InChIKey is KZNKNSBCJHVCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO4/c1-17-26(30)15-28(33-17)24-14-20(32-2)11-12-25(24)29(27(28)31)16-23-21-9-5-3-7-18(21)13-19-8-4-6-10-22(19)23/h3-14H,1,15-16H2,2H3.
What are the key properties of 1-(anthracen-9-ylmethyl)-5-methoxy-2'-methylidenespiro[indole-3,5'-oxolane]-2,3'-dione?
1-(anthracen-9-ylmethyl)-5-methoxy-2'-methylidenespiro[indole-3,5'-oxolane]-2,3'-dione has a molecular weight of 435.48 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(anthracen-9-ylmethyl)-5-methoxy-2'-methylidenespiro[indole-3,5'-oxolane]-2,3'-dione is sourced from PubChem (CID 71480243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).