(3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one

C28H26N6O3 — CID 86268469

IUPAC(3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnn(-c5ccccn5)c4)cc32)c(C)c1C(=O)N1CCOCC1
InChIInChI=1S/C28H26N6O3/c1-17-24(31-18(2)26(17)28(36)33-9-11-37-12-10-33)14-22-21-13-19(6-7-23(21)32-27(22)35)20-15-30-34(16-20)25-5-3-4-8-29-25/h3-8,13-16,31H,9-12H2,1-2H3,(H,32,35)/b22-14-
InChIKeyZTCVZCBMANFMHY-HMAPJEAMSA-N
MW494.56 g/mol
LogP3.84
Rot. Bonds4

About (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one

(3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one (PubChem CID 86268469) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one
PubChem CID86268469
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Name(3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnn(-c5ccccn5)c4)cc32)c(C)c1C(=O)N1CCOCC1
InChIInChI=1S/C28H26N6O3/c1-17-24(31-18(2)26(17)28(36)33-9-11-37-12-10-33)14-22-21-13-19(6-7-23(21)32-27(22)35)20-15-30-34(16-20)25-5-3-4-8-29-25/h3-8,13-16,31H,9-12H2,1-2H3,(H,32,35)/b22-14-
InChIKeyZTCVZCBMANFMHY-HMAPJEAMSA-N
XLogP3.84
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one (CID 86268469) is (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnn(-c5ccccn5)c4)cc32)c(C)c1C(=O)N1CCOCC1.
What is the InChIKey of (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one?
The InChIKey is ZTCVZCBMANFMHY-HMAPJEAMSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-17-24(31-18(2)26(17)28(36)33-9-11-37-12-10-33)14-22-21-13-19(6-7-23(21)32-27(22)35)20-15-30-34(16-20)25-5-3-4-8-29-25/h3-8,13-16,31H,9-12H2,1-2H3,(H,32,35)/b22-14-.
What are the key properties of (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one?
(3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one has a molecular weight of 494.56 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one is sourced from PubChem (CID 86268469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).