5-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione

C29H27N3O5 — CID 3578730

IUPAC5-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(OCCCn2cc(C=C3C(=O)NC(=O)N(Cc4ccco4)C3=O)c3ccccc32)c(C)c1
InChIInChI=1S/C29H27N3O5/c1-19-10-11-26(20(2)15-19)37-14-6-12-31-17-21(23-8-3-4-9-25(23)31)16-24-27(33)30-29(35)32(28(24)34)18-22-7-5-13-36-22/h3-5,7-11,13,15-17H,6,12,14,18H2,1-2H3,(H,30,33,35)
InChIKeyKFMUHZREBIVZQK-UHFFFAOYSA-N
MW497.55 g/mol
LogP4.98
Rot. Bonds8

About 5-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione

5-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 3578730) has the molecular formula C29H27N3O5 and a molecular weight of 497.55 g/mol. Its IUPAC name is 5-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
PubChem CID3578730
Molecular FormulaC29H27N3O5
Molecular Weight497.55 g/mol
Exact Mass497.20
IUPAC Name5-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(OCCCn2cc(C=C3C(=O)NC(=O)N(Cc4ccco4)C3=O)c3ccccc32)c(C)c1
InChIInChI=1S/C29H27N3O5/c1-19-10-11-26(20(2)15-19)37-14-6-12-31-17-21(23-8-3-4-9-25(23)31)16-24-27(33)30-29(35)32(28(24)34)18-22-7-5-13-36-22/h3-5,7-11,13,15-17H,6,12,14,18H2,1-2H3,(H,30,33,35)
InChIKeyKFMUHZREBIVZQK-UHFFFAOYSA-N
XLogP4.98
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5E)-1-(furan-2-ylmethyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 6064855
1-(furan-2-ylmethyl)-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3372192
(5Z)-1-(furan-2-ylmethyl)-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1349399
(5Z)-1-(furan-2-ylmethyl)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1395356
5-[[4-[3-(2,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 3784515
2-[3-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid
CID 6050647
2-[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 2894766
1-ethyl-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3249351
(5Z)-3-(furan-2-ylmethyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126132750
4-[[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
CID 4563314
1-benzyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4618028
(5Z)-1-(furan-2-ylmethyl)-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1335079

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione (CID 3578730) is 5-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione is Cc1ccc(OCCCn2cc(C=C3C(=O)NC(=O)N(Cc4ccco4)C3=O)c3ccccc32)c(C)c1.
What is the InChIKey of 5-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is KFMUHZREBIVZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5/c1-19-10-11-26(20(2)15-19)37-14-6-12-31-17-21(23-8-3-4-9-25(23)31)16-24-27(33)30-29(35)32(28(24)34)18-22-7-5-13-36-22/h3-5,7-11,13,15-17H,6,12,14,18H2,1-2H3,(H,30,33,35).
What are the key properties of 5-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
5-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 497.55 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3578730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).