4-[2-[(2Z)-2-[(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethylamino]-4-oxobutanoate

C25H27N4O6- — CID 135974419

IUPAC4-[2-[(2Z)-2-[(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethylamino]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)NCCC1=c2ccccc2=N/C1=C\c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C25H28N4O6/c30-21(10-11-22(31)32)26-13-12-17-16-8-4-5-9-19(16)27-20(17)14-18-23(33)28-25(35)29(24(18)34)15-6-2-1-3-7-15/h4-5,8-9,14-15,34H,1-3,6-7,10-13H2,(H,26,30)(H,31,32)(H,28,33,35)/p-1/b20-14-
InChIKeyBTPSGPWHOOLLAQ-ZHZULCJRSA-M
MW479.51 g/mol
LogP-0.39
Rot. Bonds8

About 4-[2-[(2Z)-2-[(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethylamino]-4-oxobutanoate

4-[2-[(2Z)-2-[(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethylamino]-4-oxobutanoate (PubChem CID 135974419) has the molecular formula C25H27N4O6- and a molecular weight of 479.51 g/mol. Its IUPAC name is 4-[2-[(2Z)-2-[(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[2-[(2Z)-2-[(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethylamino]-4-oxobutanoate
PubChem CID135974419
Molecular FormulaC25H27N4O6-
Molecular Weight479.51 g/mol
Exact Mass479.19
IUPAC Name4-[2-[(2Z)-2-[(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethylamino]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)NCCC1=c2ccccc2=N/C1=C\c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C25H28N4O6/c30-21(10-11-22(31)32)26-13-12-17-16-8-4-5-9-19(16)27-20(17)14-18-23(33)28-25(35)29(24(18)34)15-6-2-1-3-7-15/h4-5,8-9,14-15,34H,1-3,6-7,10-13H2,(H,26,30)(H,31,32)(H,28,33,35)/p-1/b20-14-
InChIKeyBTPSGPWHOOLLAQ-ZHZULCJRSA-M
XLogP-0.39
TPSA156.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2Z)-2-[(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethylamino]-4-oxobutanoate?
The IUPAC name of 4-[2-[(2Z)-2-[(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethylamino]-4-oxobutanoate (CID 135974419) is 4-[2-[(2Z)-2-[(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethylamino]-4-oxobutanoate.
What is the SMILES notation for 4-[2-[(2Z)-2-[(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethylamino]-4-oxobutanoate?
The canonical SMILES for 4-[2-[(2Z)-2-[(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethylamino]-4-oxobutanoate is O=C([O-])CCC(=O)NCCC1=c2ccccc2=N/C1=C\c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O.
What is the InChIKey of 4-[2-[(2Z)-2-[(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethylamino]-4-oxobutanoate?
The InChIKey is BTPSGPWHOOLLAQ-ZHZULCJRSA-M. The full InChI is InChI=1S/C25H28N4O6/c30-21(10-11-22(31)32)26-13-12-17-16-8-4-5-9-19(16)27-20(17)14-18-23(33)28-25(35)29(24(18)34)15-6-2-1-3-7-15/h4-5,8-9,14-15,34H,1-3,6-7,10-13H2,(H,26,30)(H,31,32)(H,28,33,35)/p-1/b20-14-.
What are the key properties of 4-[2-[(2Z)-2-[(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethylamino]-4-oxobutanoate?
4-[2-[(2Z)-2-[(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethylamino]-4-oxobutanoate has a molecular weight of 479.51 g/mol, XLogP of -0.39, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2Z)-2-[(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 135974419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).