N-[2-[(2Z)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]-7-methylindol-3-yl]ethyl]butanamide

C22H26N4O4 — CID 135795778

IUPACN-[2-[(2Z)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]-7-methylindol-3-yl]ethyl]butanamide
SMILESCCCC(=O)NCCC1=c2cccc(C)c2=N/C1=C\c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C22H26N4O4/c1-5-7-18(27)23-11-10-14-15-9-6-8-13(2)19(15)24-17(14)12-16-20(28)25(3)22(30)26(4)21(16)29/h6,8-9,12,28H,5,7,10-11H2,1-4H3,(H,23,27)/b17-12-
InChIKeyCIXLSEPLTYZYNH-ATVHPVEESA-N
MW410.47 g/mol
LogP0.23
Rot. Bonds6

About N-[2-[(2Z)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]-7-methylindol-3-yl]ethyl]butanamide

N-[2-[(2Z)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]-7-methylindol-3-yl]ethyl]butanamide (PubChem CID 135795778) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is N-[2-[(2Z)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]-7-methylindol-3-yl]ethyl]butanamide.

Molecular Properties

Compound NameN-[2-[(2Z)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]-7-methylindol-3-yl]ethyl]butanamide
PubChem CID135795778
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC NameN-[2-[(2Z)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]-7-methylindol-3-yl]ethyl]butanamide
SMILESCCCC(=O)NCCC1=c2cccc(C)c2=N/C1=C\c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C22H26N4O4/c1-5-7-18(27)23-11-10-14-15-9-6-8-13(2)19(15)24-17(14)12-16-20(28)25(3)22(30)26(4)21(16)29/h6,8-9,12,28H,5,7,10-11H2,1-4H3,(H,23,27)/b17-12-
InChIKeyCIXLSEPLTYZYNH-ATVHPVEESA-N
XLogP0.23
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2Z)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]-7-methylindol-3-yl]ethyl]butanamide?
The IUPAC name of N-[2-[(2Z)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]-7-methylindol-3-yl]ethyl]butanamide (CID 135795778) is N-[2-[(2Z)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]-7-methylindol-3-yl]ethyl]butanamide.
What is the SMILES notation for N-[2-[(2Z)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]-7-methylindol-3-yl]ethyl]butanamide?
The canonical SMILES for N-[2-[(2Z)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]-7-methylindol-3-yl]ethyl]butanamide is CCCC(=O)NCCC1=c2cccc(C)c2=N/C1=C\c1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of N-[2-[(2Z)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]-7-methylindol-3-yl]ethyl]butanamide?
The InChIKey is CIXLSEPLTYZYNH-ATVHPVEESA-N. The full InChI is InChI=1S/C22H26N4O4/c1-5-7-18(27)23-11-10-14-15-9-6-8-13(2)19(15)24-17(14)12-16-20(28)25(3)22(30)26(4)21(16)29/h6,8-9,12,28H,5,7,10-11H2,1-4H3,(H,23,27)/b17-12-.
What are the key properties of N-[2-[(2Z)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]-7-methylindol-3-yl]ethyl]butanamide?
N-[2-[(2Z)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]-7-methylindol-3-yl]ethyl]butanamide has a molecular weight of 410.47 g/mol, XLogP of 0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2Z)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]-7-methylindol-3-yl]ethyl]butanamide is sourced from PubChem (CID 135795778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).