5-(hydroxymethyl)-3-methoxy-6-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]iminocyclohexa-2,4-dien-1-one

C20H22N2O3 — CID 162462615

IUPAC5-(hydroxymethyl)-3-methoxy-6-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]iminocyclohexa-2,4-dien-1-one
SMILESCOC1=CC(=O)/C(=N/C=C2/N(C)c3ccccc3C2(C)C)C(CO)=C1
InChIInChI=1S/C20H22N2O3/c1-20(2)15-7-5-6-8-16(15)22(3)18(20)11-21-19-13(12-23)9-14(25-4)10-17(19)24/h5-11,23H,12H2,1-4H3/b18-11+,21-19+
InChIKeyFNHQFKCNEFYNDF-BEHKCWOLSA-N
MW338.41 g/mol
LogP2.73
Rot. Bonds3

About 5-(hydroxymethyl)-3-methoxy-6-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]iminocyclohexa-2,4-dien-1-one

5-(hydroxymethyl)-3-methoxy-6-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]iminocyclohexa-2,4-dien-1-one (PubChem CID 162462615) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 5-(hydroxymethyl)-3-methoxy-6-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]iminocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-3-methoxy-6-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]iminocyclohexa-2,4-dien-1-one
PubChem CID162462615
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name5-(hydroxymethyl)-3-methoxy-6-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]iminocyclohexa-2,4-dien-1-one
SMILESCOC1=CC(=O)/C(=N/C=C2/N(C)c3ccccc3C2(C)C)C(CO)=C1
InChIInChI=1S/C20H22N2O3/c1-20(2)15-7-5-6-8-16(15)22(3)18(20)11-21-19-13(12-23)9-14(25-4)10-17(19)24/h5-11,23H,12H2,1-4H3/b18-11+,21-19+
InChIKeyFNHQFKCNEFYNDF-BEHKCWOLSA-N
XLogP2.73
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

10-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]iminophenanthren-9-one
CID 101250838
10-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]iminophenanthren-9-one
CID 101199233
1,3,3-trimethyl-2-(nitrosomethylidene)indole
CID 4625557
(4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate
CID 170844503
(4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;oxalic acid
CID 154735098
1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 5162027
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
2-(2-methoxyanilino)-N-[(Z)-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]acetamide
CID 6277923
N-(4-methoxyphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanimine;hydrochloride
CID 170839740
4-(3,4-dimethoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one
CID 4121786
10-[(Z)-(1-hexadecyl-3,3-dimethylindol-2-ylidene)methyl]iminophenanthren-9-one
CID 177407709

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-3-methoxy-6-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]iminocyclohexa-2,4-dien-1-one?
The IUPAC name of 5-(hydroxymethyl)-3-methoxy-6-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]iminocyclohexa-2,4-dien-1-one (CID 162462615) is 5-(hydroxymethyl)-3-methoxy-6-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]iminocyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5-(hydroxymethyl)-3-methoxy-6-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]iminocyclohexa-2,4-dien-1-one?
The canonical SMILES for 5-(hydroxymethyl)-3-methoxy-6-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]iminocyclohexa-2,4-dien-1-one is COC1=CC(=O)/C(=N/C=C2/N(C)c3ccccc3C2(C)C)C(CO)=C1.
What is the InChIKey of 5-(hydroxymethyl)-3-methoxy-6-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]iminocyclohexa-2,4-dien-1-one?
The InChIKey is FNHQFKCNEFYNDF-BEHKCWOLSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-20(2)15-7-5-6-8-16(15)22(3)18(20)11-21-19-13(12-23)9-14(25-4)10-17(19)24/h5-11,23H,12H2,1-4H3/b18-11+,21-19+.
What are the key properties of 5-(hydroxymethyl)-3-methoxy-6-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]iminocyclohexa-2,4-dien-1-one?
5-(hydroxymethyl)-3-methoxy-6-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]iminocyclohexa-2,4-dien-1-one has a molecular weight of 338.41 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-3-methoxy-6-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]iminocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 162462615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).