N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide

C31H34FN7O7 — CID 136501630

IUPACN-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCOCCN(C)C(=O)CCn3cc(F)c(=O)[nH]c3=O)c2)c(O)cc1O
InChIInChI=1S/C31H34FN7O7/c1-18(2)21-15-22(26(41)16-25(21)40)28-34-35-31(45)39(28)20-4-5-24-19(14-20)6-8-37(24)11-13-46-12-10-36(3)27(42)7-9-38-17-23(32)29(43)33-30(38)44/h4-6,8,14-18,40-41H,7,9-13H2,1-3H3,(H,35,45)(H,33,43,44)
InChIKeyUXYGYBHFBSCBRQ-UHFFFAOYSA-N
MW635.65 g/mol
LogP2.27
Rot. Bonds12

About N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide

N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide (PubChem CID 136501630) has the molecular formula C31H34FN7O7 and a molecular weight of 635.65 g/mol. Its IUPAC name is N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide
PubChem CID136501630
Molecular FormulaC31H34FN7O7
Molecular Weight635.65 g/mol
Exact Mass635.25
IUPAC NameN-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCOCCN(C)C(=O)CCn3cc(F)c(=O)[nH]c3=O)c2)c(O)cc1O
InChIInChI=1S/C31H34FN7O7/c1-18(2)21-15-22(26(41)16-25(21)40)28-34-35-31(45)39(28)20-4-5-24-19(14-20)6-8-37(24)11-13-46-12-10-36(3)27(42)7-9-38-17-23(32)29(43)33-30(38)44/h4-6,8,14-18,40-41H,7,9-13H2,1-3H3,(H,35,45)(H,33,43,44)
InChIKeyUXYGYBHFBSCBRQ-UHFFFAOYSA-N
XLogP2.27
TPSA180.47 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.65
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide?
The IUPAC name of N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide (CID 136501630) is N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide.
What is the SMILES notation for N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide?
The canonical SMILES for N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCOCCN(C)C(=O)CCn3cc(F)c(=O)[nH]c3=O)c2)c(O)cc1O.
What is the InChIKey of N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide?
The InChIKey is UXYGYBHFBSCBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN7O7/c1-18(2)21-15-22(26(41)16-25(21)40)28-34-35-31(45)39(28)20-4-5-24-19(14-20)6-8-37(24)11-13-46-12-10-36(3)27(42)7-9-38-17-23(32)29(43)33-30(38)44/h4-6,8,14-18,40-41H,7,9-13H2,1-3H3,(H,35,45)(H,33,43,44).
What are the key properties of N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide?
N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide has a molecular weight of 635.65 g/mol, XLogP of 2.27, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide is sourced from PubChem (CID 136501630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).