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

C20H18N4O2 — CID 118696399

IUPAC(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-(2-methoxypyrimidin-5-yl)-1H-indol-2-one
SMILESCOc1ncc(-c2cccc3c2NC(=O)/C3=C\c2[nH]c(C)cc2C)cn1
InChIInChI=1S/C20H18N4O2/c1-11-7-12(2)23-17(11)8-16-15-6-4-5-14(18(15)24-19(16)25)13-9-21-20(26-3)22-10-13/h4-10,23H,1-3H3,(H,24,25)/b16-8-
InChIKeyWMIPPPPARYWRSU-PXNMLYILSA-N
MW346.39 g/mol
LogP3.59
Rot. Bonds3

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

(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-(2-methoxypyrimidin-5-yl)-1H-indol-2-one (PubChem CID 118696399) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-(2-methoxypyrimidin-5-yl)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-(2-methoxypyrimidin-5-yl)-1H-indol-2-one
PubChem CID118696399
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-(2-methoxypyrimidin-5-yl)-1H-indol-2-one
SMILESCOc1ncc(-c2cccc3c2NC(=O)/C3=C\c2[nH]c(C)cc2C)cn1
InChIInChI=1S/C20H18N4O2/c1-11-7-12(2)23-17(11)8-16-15-6-4-5-14(18(15)24-19(16)25)13-9-21-20(26-3)22-10-13/h4-10,23H,1-3H3,(H,24,25)/b16-8-
InChIKeyWMIPPPPARYWRSU-PXNMLYILSA-N
XLogP3.59
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-methoxypyrimidin-5-yl)-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-(2-methoxypyrimidin-5-yl)-1H-indol-2-one (CID 118696399) is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-(2-methoxypyrimidin-5-yl)-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-(2-methoxypyrimidin-5-yl)-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-(2-methoxypyrimidin-5-yl)-1H-indol-2-one is COc1ncc(-c2cccc3c2NC(=O)/C3=C\c2[nH]c(C)cc2C)cn1.
What is the InChIKey of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-(2-methoxypyrimidin-5-yl)-1H-indol-2-one?
The InChIKey is WMIPPPPARYWRSU-PXNMLYILSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-11-7-12(2)23-17(11)8-16-15-6-4-5-14(18(15)24-19(16)25)13-9-21-20(26-3)22-10-13/h4-10,23H,1-3H3,(H,24,25)/b16-8-.
What are the key properties of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-(2-methoxypyrimidin-5-yl)-1H-indol-2-one?
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-(2-methoxypyrimidin-5-yl)-1H-indol-2-one has a molecular weight of 346.39 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-(2-methoxypyrimidin-5-yl)-1H-indol-2-one is sourced from PubChem (CID 118696399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).