3-[(4,4-dimethyl-1,5,6,7-tetrahydroindol-2-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one

C21H24N2O3 — CID 57168808

IUPAC3-[(4,4-dimethyl-1,5,6,7-tetrahydroindol-2-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one
SMILESCOc1cc2c(cc1OC)C(=Cc1cc3c([nH]1)CCCC3(C)C)C(=O)N2
InChIInChI=1S/C21H24N2O3/c1-21(2)7-5-6-16-15(21)9-12(22-16)8-14-13-10-18(25-3)19(26-4)11-17(13)23-20(14)24/h8-11,22H,5-7H2,1-4H3,(H,23,24)
InChIKeyZYEOVPOOODSOQT-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.14
Rot. Bonds3

About 3-[(4,4-dimethyl-1,5,6,7-tetrahydroindol-2-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one

3-[(4,4-dimethyl-1,5,6,7-tetrahydroindol-2-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one (PubChem CID 57168808) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-[(4,4-dimethyl-1,5,6,7-tetrahydroindol-2-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one.

Molecular Properties

Compound Name3-[(4,4-dimethyl-1,5,6,7-tetrahydroindol-2-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one
PubChem CID57168808
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name3-[(4,4-dimethyl-1,5,6,7-tetrahydroindol-2-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one
SMILESCOc1cc2c(cc1OC)C(=Cc1cc3c([nH]1)CCCC3(C)C)C(=O)N2
InChIInChI=1S/C21H24N2O3/c1-21(2)7-5-6-16-15(21)9-12(22-16)8-14-13-10-18(25-3)19(26-4)11-17(13)23-20(14)24/h8-11,22H,5-7H2,1-4H3,(H,23,24)
InChIKeyZYEOVPOOODSOQT-UHFFFAOYSA-N
XLogP4.14
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethoxy-3-[(4-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one
CID 57277702
5,6-dimethoxy-3-[(3-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one
CID 57284016
5-methoxy-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one
CID 57324222
2-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carbonitrile
CID 57200109
(3E)-3-[[4-(2-aminocyclobutyl)phenyl]methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 143079171
3-[(4-ethoxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 936230
3-[(2-hydroxy-5-methylphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 3794321
3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 3379285
4,6-dimethoxy-3-[(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one
CID 57222245
3-[(2-hydroxy-5-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 3777776
6-hydroxy-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one
CID 54408582
5-nitro-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one
CID 57167088

Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-dimethyl-1,5,6,7-tetrahydroindol-2-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one?
The IUPAC name of 3-[(4,4-dimethyl-1,5,6,7-tetrahydroindol-2-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one (CID 57168808) is 3-[(4,4-dimethyl-1,5,6,7-tetrahydroindol-2-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one.
What is the SMILES notation for 3-[(4,4-dimethyl-1,5,6,7-tetrahydroindol-2-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one?
The canonical SMILES for 3-[(4,4-dimethyl-1,5,6,7-tetrahydroindol-2-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one is COc1cc2c(cc1OC)C(=Cc1cc3c([nH]1)CCCC3(C)C)C(=O)N2.
What is the InChIKey of 3-[(4,4-dimethyl-1,5,6,7-tetrahydroindol-2-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one?
The InChIKey is ZYEOVPOOODSOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-21(2)7-5-6-16-15(21)9-12(22-16)8-14-13-10-18(25-3)19(26-4)11-17(13)23-20(14)24/h8-11,22H,5-7H2,1-4H3,(H,23,24).
What are the key properties of 3-[(4,4-dimethyl-1,5,6,7-tetrahydroindol-2-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one?
3-[(4,4-dimethyl-1,5,6,7-tetrahydroindol-2-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one has a molecular weight of 352.43 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-dimethyl-1,5,6,7-tetrahydroindol-2-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one is sourced from PubChem (CID 57168808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).