(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-pyrimidin-5-yl-1H-indol-2-one

C19H16N4O — CID 118696401

IUPAC(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-pyrimidin-5-yl-1H-indol-2-one
SMILESCc1cc(C)c(/C=C2\C(=O)Nc3c2cccc3-c2cncnc2)[nH]1
InChIInChI=1S/C19H16N4O/c1-11-6-12(2)22-17(11)7-16-15-5-3-4-14(18(15)23-19(16)24)13-8-20-10-21-9-13/h3-10,22H,1-2H3,(H,23,24)/b16-7-
InChIKeyLKPKMKGLFRVLPF-APSNUPSMSA-N
MW316.36 g/mol
LogP3.58
Rot. Bonds2

About (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-pyrimidin-5-yl-1H-indol-2-one

(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-pyrimidin-5-yl-1H-indol-2-one (PubChem CID 118696401) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-pyrimidin-5-yl-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-pyrimidin-5-yl-1H-indol-2-one
PubChem CID118696401
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Name(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-pyrimidin-5-yl-1H-indol-2-one
SMILESCc1cc(C)c(/C=C2\C(=O)Nc3c2cccc3-c2cncnc2)[nH]1
InChIInChI=1S/C19H16N4O/c1-11-6-12(2)22-17(11)7-16-15-5-3-4-14(18(15)23-19(16)24)13-8-20-10-21-9-13/h3-10,22H,1-2H3,(H,23,24)/b16-7-
InChIKeyLKPKMKGLFRVLPF-APSNUPSMSA-N
XLogP3.58
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.58
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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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-pyrimidin-5-yl-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-pyrimidin-5-yl-1H-indol-2-one (CID 118696401) is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-pyrimidin-5-yl-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-pyrimidin-5-yl-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-pyrimidin-5-yl-1H-indol-2-one is Cc1cc(C)c(/C=C2\C(=O)Nc3c2cccc3-c2cncnc2)[nH]1.
What is the InChIKey of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-pyrimidin-5-yl-1H-indol-2-one?
The InChIKey is LKPKMKGLFRVLPF-APSNUPSMSA-N. The full InChI is InChI=1S/C19H16N4O/c1-11-6-12(2)22-17(11)7-16-15-5-3-4-14(18(15)23-19(16)24)13-8-20-10-21-9-13/h3-10,22H,1-2H3,(H,23,24)/b16-7-.
What are the key properties of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-pyrimidin-5-yl-1H-indol-2-one?
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-pyrimidin-5-yl-1H-indol-2-one has a molecular weight of 316.36 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 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]-7-pyrimidin-5-yl-1H-indol-2-one is sourced from PubChem (CID 118696401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).