(3Z)-3-[[3,5-dimethoxy-4-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one

C25H31N3O7 — CID 118487065

IUPAC(3Z)-3-[[3,5-dimethoxy-4-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one
SMILESCOc1[nH]c(/C=C2\C(=O)Nc3ccc(C)cc32)c(OC)c1C(=O)N1CCOCCOCCOCC1
InChIInChI=1S/C25H31N3O7/c1-16-4-5-19-17(14-16)18(23(29)26-19)15-20-22(31-2)21(24(27-20)32-3)25(30)28-6-8-33-10-12-35-13-11-34-9-7-28/h4-5,14-15,27H,6-13H2,1-3H3,(H,26,29)/b18-15-
InChIKeyBHMYJMKSRPTKQO-SDXDJHTJSA-N
MW485.54 g/mol
LogP2.34
Rot. Bonds4

About (3Z)-3-[[3,5-dimethoxy-4-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one

(3Z)-3-[[3,5-dimethoxy-4-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one (PubChem CID 118487065) has the molecular formula C25H31N3O7 and a molecular weight of 485.54 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dimethoxy-4-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[3,5-dimethoxy-4-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one
PubChem CID118487065
Molecular FormulaC25H31N3O7
Molecular Weight485.54 g/mol
Exact Mass485.22
IUPAC Name(3Z)-3-[[3,5-dimethoxy-4-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one
SMILESCOc1[nH]c(/C=C2\C(=O)Nc3ccc(C)cc32)c(OC)c1C(=O)N1CCOCCOCCOCC1
InChIInChI=1S/C25H31N3O7/c1-16-4-5-19-17(14-16)18(23(29)26-19)15-20-22(31-2)21(24(27-20)32-3)25(30)28-6-8-33-10-12-35-13-11-34-9-7-28/h4-5,14-15,27H,6-13H2,1-3H3,(H,26,29)/b18-15-
InChIKeyBHMYJMKSRPTKQO-SDXDJHTJSA-N
XLogP2.34
TPSA111.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-dimethoxy-4-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[3,5-dimethoxy-4-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one (CID 118487065) is (3Z)-3-[[3,5-dimethoxy-4-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[3,5-dimethoxy-4-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[3,5-dimethoxy-4-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one is COc1[nH]c(/C=C2\C(=O)Nc3ccc(C)cc32)c(OC)c1C(=O)N1CCOCCOCCOCC1.
What is the InChIKey of (3Z)-3-[[3,5-dimethoxy-4-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one?
The InChIKey is BHMYJMKSRPTKQO-SDXDJHTJSA-N. The full InChI is InChI=1S/C25H31N3O7/c1-16-4-5-19-17(14-16)18(23(29)26-19)15-20-22(31-2)21(24(27-20)32-3)25(30)28-6-8-33-10-12-35-13-11-34-9-7-28/h4-5,14-15,27H,6-13H2,1-3H3,(H,26,29)/b18-15-.
What are the key properties of (3Z)-3-[[3,5-dimethoxy-4-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one?
(3Z)-3-[[3,5-dimethoxy-4-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one has a molecular weight of 485.54 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[3,5-dimethoxy-4-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one is sourced from PubChem (CID 118487065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).