(3E)-5-methoxy-3-[[3-(6-morpholin-4-yl-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one

C32H37N5O4Si — CID 66734145

IUPAC(3E)-5-methoxy-3-[[3-(6-morpholin-4-yl-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one
SMILESCOc1ccc2c(c1)/C(=C\c1ccc3c(-c4ccc(N5CCOCC5)nc4)nn(COCC[Si](C)(C)C)c3c1)C(=O)N2
InChIInChI=1S/C32H37N5O4Si/c1-39-24-7-9-28-26(19-24)27(32(38)34-28)17-22-5-8-25-29(18-22)37(21-41-15-16-42(2,3)4)35-31(25)23-6-10-30(33-20-23)36-11-13-40-14-12-36/h5-10,17-20H,11-16,21H2,1-4H3,(H,34,38)/b27-17+
InChIKeyPRVATRBYOPUZDC-WPWMEQJKSA-N
MW583.77 g/mol
LogP5.75
Rot. Bonds9

About (3E)-5-methoxy-3-[[3-(6-morpholin-4-yl-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one

(3E)-5-methoxy-3-[[3-(6-morpholin-4-yl-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one (PubChem CID 66734145) has the molecular formula C32H37N5O4Si and a molecular weight of 583.77 g/mol. Its IUPAC name is (3E)-5-methoxy-3-[[3-(6-morpholin-4-yl-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-methoxy-3-[[3-(6-morpholin-4-yl-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one
PubChem CID66734145
Molecular FormulaC32H37N5O4Si
Molecular Weight583.77 g/mol
Exact Mass583.26
IUPAC Name(3E)-5-methoxy-3-[[3-(6-morpholin-4-yl-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one
SMILESCOc1ccc2c(c1)/C(=C\c1ccc3c(-c4ccc(N5CCOCC5)nc4)nn(COCC[Si](C)(C)C)c3c1)C(=O)N2
InChIInChI=1S/C32H37N5O4Si/c1-39-24-7-9-28-26(19-24)27(32(38)34-28)17-22-5-8-25-29(18-22)37(21-41-15-16-42(2,3)4)35-31(25)23-6-10-30(33-20-23)36-11-13-40-14-12-36/h5-10,17-20H,11-16,21H2,1-4H3,(H,34,38)/b27-17+
InChIKeyPRVATRBYOPUZDC-WPWMEQJKSA-N
XLogP5.75
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.77
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-methoxy-3-[[3-(6-morpholin-4-yl-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-methoxy-3-[[3-(6-morpholin-4-yl-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one (CID 66734145) is (3E)-5-methoxy-3-[[3-(6-morpholin-4-yl-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-methoxy-3-[[3-(6-morpholin-4-yl-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-methoxy-3-[[3-(6-morpholin-4-yl-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one is COc1ccc2c(c1)/C(=C\c1ccc3c(-c4ccc(N5CCOCC5)nc4)nn(COCC[Si](C)(C)C)c3c1)C(=O)N2.
What is the InChIKey of (3E)-5-methoxy-3-[[3-(6-morpholin-4-yl-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one?
The InChIKey is PRVATRBYOPUZDC-WPWMEQJKSA-N. The full InChI is InChI=1S/C32H37N5O4Si/c1-39-24-7-9-28-26(19-24)27(32(38)34-28)17-22-5-8-25-29(18-22)37(21-41-15-16-42(2,3)4)35-31(25)23-6-10-30(33-20-23)36-11-13-40-14-12-36/h5-10,17-20H,11-16,21H2,1-4H3,(H,34,38)/b27-17+.
What are the key properties of (3E)-5-methoxy-3-[[3-(6-morpholin-4-yl-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one?
(3E)-5-methoxy-3-[[3-(6-morpholin-4-yl-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one has a molecular weight of 583.77 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-methoxy-3-[[3-(6-morpholin-4-yl-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 66734145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).