(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-(4-hydroxy-3-methoxyphenyl)-1H-indol-2-one

C22H20N2O3 — CID 10172394

IUPAC(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-(4-hydroxy-3-methoxyphenyl)-1H-indol-2-one
SMILESCOc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)cc2C)ccc1O
InChIInChI=1S/C22H20N2O3/c1-12-8-13(2)23-18(12)11-17-16-6-4-14(9-19(16)24-22(17)26)15-5-7-20(25)21(10-15)27-3/h4-11,23,25H,1-3H3,(H,24,26)/b17-11-
InChIKeyMHKMVZVXOLABKA-BOPFTXTBSA-N
MW360.41 g/mol
LogP4.51
Rot. Bonds3

About (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-(4-hydroxy-3-methoxyphenyl)-1H-indol-2-one

(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-(4-hydroxy-3-methoxyphenyl)-1H-indol-2-one (PubChem CID 10172394) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-(4-hydroxy-3-methoxyphenyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-(4-hydroxy-3-methoxyphenyl)-1H-indol-2-one
PubChem CID10172394
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-(4-hydroxy-3-methoxyphenyl)-1H-indol-2-one
SMILESCOc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)cc2C)ccc1O
InChIInChI=1S/C22H20N2O3/c1-12-8-13(2)23-18(12)11-17-16-6-4-14(9-19(16)24-22(17)26)15-5-7-20(25)21(10-15)27-3/h4-11,23,25H,1-3H3,(H,24,26)/b17-11-
InChIKeyMHKMVZVXOLABKA-BOPFTXTBSA-N
XLogP4.51
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

A-432411
CID 10125830
NP603
CID 23625758
Nb-Feruloyltryptamine
CID 641764
3-Substituted indolin-2-one 11f
CID 5329143
3-Substituted indolin-2-one 11h
CID 5329145
3-Substituted indolin-2-one 16g
CID 5329151
3-Substituted indolin-2-one 16h
CID 5329152
3-Substituted indolin-2-one 16i
CID 5329153
Indolin-2-one deriv. 9e
CID 5329167
Indolin-2-one deriv. 9g
CID 5329169
Indolin-2-one deriv. 9h
CID 5329170
Indolin-2-one deriv. 9i
CID 5329171

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-(4-hydroxy-3-methoxyphenyl)-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-(4-hydroxy-3-methoxyphenyl)-1H-indol-2-one (CID 10172394) is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-(4-hydroxy-3-methoxyphenyl)-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-(4-hydroxy-3-methoxyphenyl)-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-(4-hydroxy-3-methoxyphenyl)-1H-indol-2-one is COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)cc2C)ccc1O.
What is the InChIKey of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-(4-hydroxy-3-methoxyphenyl)-1H-indol-2-one?
The InChIKey is MHKMVZVXOLABKA-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-12-8-13(2)23-18(12)11-17-16-6-4-14(9-19(16)24-22(17)26)15-5-7-20(25)21(10-15)27-3/h4-11,23,25H,1-3H3,(H,24,26)/b17-11-.
What are the key properties of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-(4-hydroxy-3-methoxyphenyl)-1H-indol-2-one?
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-(4-hydroxy-3-methoxyphenyl)-1H-indol-2-one has a molecular weight of 360.41 g/mol, XLogP of 4.51, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-(4-hydroxy-3-methoxyphenyl)-1H-indol-2-one is sourced from PubChem (CID 10172394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).