2-[4-hydroxy-3-[3-[6-hydroxy-3-(2-hydroxyethyl)-2,4-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]propyl]-2,6-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]ethyl prop-2-enoate

C44H48N6O9 — CID 91514789

IUPAC2-[4-hydroxy-3-[3-[6-hydroxy-3-(2-hydroxyethyl)-2,4-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]propyl]-2,6-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCn1c(=O)c(C=C=C2N(C)c3ccccc3C2(C)C)c(O)n(CCCn2c(O)c(C=C=C3N(C)c4ccccc4C3(C)C)c(=O)n(CCO)c2=O)c1=O
InChIInChI=1S/C44H48N6O9/c1-8-36(52)59-27-25-50-40(56)29(19-21-35-44(4,5)31-15-10-12-17-33(31)46(35)7)38(54)48(42(50)58)23-13-22-47-37(53)28(39(55)49(24-26-51)41(47)57)18-20-34-43(2,3)30-14-9-11-16-32(30)45(34)6/h8-12,14-19,51,53-54H,1,13,22-27H2,2-7H3
InChIKeyPDXHXRONVIUYAJ-UHFFFAOYSA-N
MW804.90 g/mol
LogP3.40
Rot. Bonds12

About 2-[4-hydroxy-3-[3-[6-hydroxy-3-(2-hydroxyethyl)-2,4-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]propyl]-2,6-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]ethyl prop-2-enoate

2-[4-hydroxy-3-[3-[6-hydroxy-3-(2-hydroxyethyl)-2,4-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]propyl]-2,6-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]ethyl prop-2-enoate (PubChem CID 91514789) has the molecular formula C44H48N6O9 and a molecular weight of 804.90 g/mol. Its IUPAC name is 2-[4-hydroxy-3-[3-[6-hydroxy-3-(2-hydroxyethyl)-2,4-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]propyl]-2,6-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-hydroxy-3-[3-[6-hydroxy-3-(2-hydroxyethyl)-2,4-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]propyl]-2,6-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]ethyl prop-2-enoate
PubChem CID91514789
Molecular FormulaC44H48N6O9
Molecular Weight804.90 g/mol
Exact Mass804.35
IUPAC Name2-[4-hydroxy-3-[3-[6-hydroxy-3-(2-hydroxyethyl)-2,4-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]propyl]-2,6-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCn1c(=O)c(C=C=C2N(C)c3ccccc3C2(C)C)c(O)n(CCCn2c(O)c(C=C=C3N(C)c4ccccc4C3(C)C)c(=O)n(CCO)c2=O)c1=O
InChIInChI=1S/C44H48N6O9/c1-8-36(52)59-27-25-50-40(56)29(19-21-35-44(4,5)31-15-10-12-17-33(31)46(35)7)38(54)48(42(50)58)23-13-22-47-37(53)28(39(55)49(24-26-51)41(47)57)18-20-34-43(2,3)30-14-9-11-16-32(30)45(34)6/h8-12,14-19,51,53-54H,1,13,22-27H2,2-7H3
InChIKeyPDXHXRONVIUYAJ-UHFFFAOYSA-N
XLogP3.40
TPSA181.47 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.90
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[4-hydroxy-3-[3-[6-hydroxy-3-(2-hydroxyethyl)-2,4-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]propyl]-2,6-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]ethyl prop-2-enoate with MolForge

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Related Compounds

2-[4-hydroxy-5-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]ethenyl]-3-methyl-2,6-dioxopyrimidin-1-yl]ethyl 2-methylprop-2-enoate
CID 90920931
2-[(5Z)-3-[3-[(5Z)-3-(2-hydroxyethyl)-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propyl]-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]ethyl prop-2-enoate
CID 58814585
methyl 4-[[2-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethenylidene]-3,3-dimethylindol-1-yl]methyl]benzoate
CID 90961395
3-[2-[4-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 91190912
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
2-[2,4,6-trioxo-3,5-bis(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl 3-prop-2-enoyloxypropanoate
CID 145340040
2-[2,4,6-trioxo-3-[2-(2-prop-2-enoyloxyacetyl)oxyethyl]-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate
CID 20778472
3-(hydroxymethyl)-1-methyl-3-prop-2-enylindol-2-one
CID 132572568
2-methoxyethyl (E,4E)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate
CID 7480683
2-[2-methyl-3-[1-[2-methyl-1-(2-prop-2-enoyloxyethyl)indol-3-yl]-3-oxo-2-benzofuran-1-yl]indol-1-yl]ethyl prop-2-enoate
CID 129170752
benzoic acid;3-hydroxypropyl prop-2-enoate
CID 161094010
butyl prop-2-enoate;1,2-xylene
CID 70409011

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-3-[3-[6-hydroxy-3-(2-hydroxyethyl)-2,4-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]propyl]-2,6-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]ethyl prop-2-enoate?
The IUPAC name of 2-[4-hydroxy-3-[3-[6-hydroxy-3-(2-hydroxyethyl)-2,4-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]propyl]-2,6-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]ethyl prop-2-enoate (CID 91514789) is 2-[4-hydroxy-3-[3-[6-hydroxy-3-(2-hydroxyethyl)-2,4-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]propyl]-2,6-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-hydroxy-3-[3-[6-hydroxy-3-(2-hydroxyethyl)-2,4-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]propyl]-2,6-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-hydroxy-3-[3-[6-hydroxy-3-(2-hydroxyethyl)-2,4-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]propyl]-2,6-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]ethyl prop-2-enoate is C=CC(=O)OCCn1c(=O)c(C=C=C2N(C)c3ccccc3C2(C)C)c(O)n(CCCn2c(O)c(C=C=C3N(C)c4ccccc4C3(C)C)c(=O)n(CCO)c2=O)c1=O.
What is the InChIKey of 2-[4-hydroxy-3-[3-[6-hydroxy-3-(2-hydroxyethyl)-2,4-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]propyl]-2,6-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]ethyl prop-2-enoate?
The InChIKey is PDXHXRONVIUYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N6O9/c1-8-36(52)59-27-25-50-40(56)29(19-21-35-44(4,5)31-15-10-12-17-33(31)46(35)7)38(54)48(42(50)58)23-13-22-47-37(53)28(39(55)49(24-26-51)41(47)57)18-20-34-43(2,3)30-14-9-11-16-32(30)45(34)6/h8-12,14-19,51,53-54H,1,13,22-27H2,2-7H3.
What are the key properties of 2-[4-hydroxy-3-[3-[6-hydroxy-3-(2-hydroxyethyl)-2,4-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]propyl]-2,6-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]ethyl prop-2-enoate?
2-[4-hydroxy-3-[3-[6-hydroxy-3-(2-hydroxyethyl)-2,4-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]propyl]-2,6-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]ethyl prop-2-enoate has a molecular weight of 804.90 g/mol, XLogP of 3.40, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-3-[3-[6-hydroxy-3-(2-hydroxyethyl)-2,4-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]propyl]-2,6-dioxo-5-[2-(1,3,3-trimethylindol-2-ylidene)ethenyl]pyrimidin-1-yl]ethyl prop-2-enoate is sourced from PubChem (CID 91514789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).