(3Z)-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1-methylindol-2-one

C19H22N2O — CID 9188107

IUPAC(3Z)-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1-methylindol-2-one
SMILESCc1cc(/C=C2\C(=O)N(C)c3ccccc32)c(C)n1C(C)C
InChIInChI=1S/C19H22N2O/c1-12(2)21-13(3)10-15(14(21)4)11-17-16-8-6-7-9-18(16)20(5)19(17)22/h6-12H,1-5H3/b17-11-
InChIKeyOCENGZOFKULLJB-BOPFTXTBSA-N
MW294.40 g/mol
LogP4.20
Rot. Bonds2

About (3Z)-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1-methylindol-2-one

(3Z)-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1-methylindol-2-one (PubChem CID 9188107) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is (3Z)-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1-methylindol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1-methylindol-2-one
PubChem CID9188107
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name(3Z)-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1-methylindol-2-one
SMILESCc1cc(/C=C2\C(=O)N(C)c3ccccc32)c(C)n1C(C)C
InChIInChI=1S/C19H22N2O/c1-12(2)21-13(3)10-15(14(21)4)11-17-16-8-6-7-9-18(16)20(5)19(17)22/h6-12H,1-5H3/b17-11-
InChIKeyOCENGZOFKULLJB-BOPFTXTBSA-N
XLogP4.20
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[(2-hydroxyphenyl)methylidene]-1-methylindol-2-one
CID 139193133
(3E)-1-methyl-3-[(2,4,5-trimethoxyphenyl)methylidene]indol-2-one
CID 7528411
1-ethyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one
CID 951638
(5E)-1-(2-chlorophenyl)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126243440
3-[(4-bromo-2-fluorophenyl)methylidene]-1-methylindol-2-one
CID 78497428
3-ethylidene-1-methylindol-2-one
CID 85157103
3-[(4-fluorophenyl)methylidene]-1-methylindol-2-one
CID 964242
(3E)-1-methyl-3-[(5-methylfuran-2-yl)methylidene]indol-2-one
CID 964148
(3Z)-1-methyl-3-[(5-methylfuran-2-yl)methylidene]indol-2-one
CID 964149
(3Z)-3-[[2,4-bis(difluoromethoxy)phenyl]methylidene]-1-methylindol-2-one
CID 7972081
3-[(5-bromo-2-methoxyphenyl)methylidene]-1-methylindol-2-one
CID 3496594
1-methyl-3-[(4-phenylphenyl)methylidene]indol-2-one
CID 4209070

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1-methylindol-2-one?
The IUPAC name of (3Z)-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1-methylindol-2-one (CID 9188107) is (3Z)-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1-methylindol-2-one.
What is the SMILES notation for (3Z)-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1-methylindol-2-one?
The canonical SMILES for (3Z)-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1-methylindol-2-one is Cc1cc(/C=C2\C(=O)N(C)c3ccccc32)c(C)n1C(C)C.
What is the InChIKey of (3Z)-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1-methylindol-2-one?
The InChIKey is OCENGZOFKULLJB-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H22N2O/c1-12(2)21-13(3)10-15(14(21)4)11-17-16-8-6-7-9-18(16)20(5)19(17)22/h6-12H,1-5H3/b17-11-.
What are the key properties of (3Z)-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1-methylindol-2-one?
(3Z)-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1-methylindol-2-one has a molecular weight of 294.40 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1-methylindol-2-one is sourced from PubChem (CID 9188107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).