3-[(E)-(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione

C22H19NO3 — CID 89433108

IUPAC3-[(E)-(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCC1(C)/C(=C\c2c(O)c(=O)c2=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C22H19NO3/c1-22(2)16-10-6-7-11-17(16)23(13-14-8-4-3-5-9-14)18(22)12-15-19(24)21(26)20(15)25/h3-12,24H,13H2,1-2H3/b18-12+
InChIKeyJZBRNYYZNWEUJG-LDADJPATSA-N
MW345.40 g/mol
LogP3.33
Rot. Bonds3

About 3-[(E)-(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione

3-[(E)-(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione (PubChem CID 89433108) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-[(E)-(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(E)-(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
PubChem CID89433108
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name3-[(E)-(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCC1(C)/C(=C\c2c(O)c(=O)c2=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C22H19NO3/c1-22(2)16-10-6-7-11-17(16)23(13-14-8-4-3-5-9-14)18(22)12-15-19(24)21(26)20(15)25/h3-12,24H,13H2,1-2H3/b18-12+
InChIKeyJZBRNYYZNWEUJG-LDADJPATSA-N
XLogP3.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 177405876
1-benzyl-3,3-dimethylindole-2-thione
CID 848846
2-[[1-[[4-[[3,3-dimethyl-2-[(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)methylidene]indol-1-yl]methyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium
CID 59319682
4-[[(2E)-3,3-dimethyl-2-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]indol-1-yl]methyl]benzoate
CID 132522449
1,3-dibenzyl-3-(2-methoxyphenyl)indol-2-one
CID 101480098
3-[(5-carbazol-9-yl-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
CID 130283151
2,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 163321760
3-ethoxy-4-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 135022698
1-benzyl-3-(2-bromoethyl)-3-methylindol-2-one
CID 166448944
3-hydroxy-4-[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 102195209
2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one
CID 157057104
(2Z)-2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethylindole-5-sulfonic acid
CID 58594434

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(E)-(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione (CID 89433108) is 3-[(E)-(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(E)-(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(E)-(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione is CC1(C)/C(=C\c2c(O)c(=O)c2=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 3-[(E)-(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione?
The InChIKey is JZBRNYYZNWEUJG-LDADJPATSA-N. The full InChI is InChI=1S/C22H19NO3/c1-22(2)16-10-6-7-11-17(16)23(13-14-8-4-3-5-9-14)18(22)12-15-19(24)21(26)20(15)25/h3-12,24H,13H2,1-2H3/b18-12+.
What are the key properties of 3-[(E)-(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione?
3-[(E)-(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione has a molecular weight of 345.40 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 89433108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).