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

C30H31FN6O6 — CID 153219613

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

N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-3-(5-fluoro-2,4-dioxo-1-pyridinyl)-N-methylpropanamide (PubChem CID 153219613) has the molecular formula C30H31FN6O6 and a molecular weight of 590.61 g/mol. Its IUPAC name is N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-3-(5-fluoro-2,4-dioxo-1-pyridinyl)-N-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-3-(5-fluoro-2,4-dioxo-1-pyridinyl)-N-methylpropanamide
• PubChem CID: 153219613
• Molecular Formula: C30H31FN6O6
• Molecular Weight: 590.61 g/mol
• Exact Mass: 590.23
• IUPAC Name: N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-3-(5-fluoro-2,4-dioxo-1-pyridinyl)-N-methylpropanamide
• SMILES: CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCN(C)C(=O)CCN3C=C(F)C(=O)CC3=O)c2)c(O)cc1O
• InChI: InChI=1S/C30H31FN6O6/c1-17(2)20-13-21(25(39)14-24(20)38)29-32-33-30(43)37(29)19-4-5-23-18(12-19)6-8-35(23)11-10-34(3)27(41)7-9-36-16-22(31)26(40)15-28(36)42/h4-6,8,12-14,16-17,38-39H,7,9-11,15H2,1-3H3,(H,33,43)
• InChIKey: WNJUEOJXVDEQHS-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 153.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.61
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-3-(5-fluoro-2,4-dioxo-1-pyridinyl)-N-methylpropanamide?

The IUPAC name of N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-3-(5-fluoro-2,4-dioxo-1-pyridinyl)-N-methylpropanamide (CID 153219613) is N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-3-(5-fluoro-2,4-dioxo-1-pyridinyl)-N-methylpropanamide.

What is the SMILES notation for N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-3-(5-fluoro-2,4-dioxo-1-pyridinyl)-N-methylpropanamide?

The canonical SMILES for N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-3-(5-fluoro-2,4-dioxo-1-pyridinyl)-N-methylpropanamide is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCN(C)C(=O)CCN3C=C(F)C(=O)CC3=O)c2)c(O)cc1O.

What is the InChIKey of N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-3-(5-fluoro-2,4-dioxo-1-pyridinyl)-N-methylpropanamide?

The InChIKey is WNJUEOJXVDEQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O6/c1-17(2)20-13-21(25(39)14-24(20)38)29-32-33-30(43)37(29)19-4-5-23-18(12-19)6-8-35(23)11-10-34(3)27(41)7-9-36-16-22(31)26(40)15-28(36)42/h4-6,8,12-14,16-17,38-39H,7,9-11,15H2,1-3H3,(H,33,43).

What are the key properties of N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-3-(5-fluoro-2,4-dioxo-1-pyridinyl)-N-methylpropanamide?

N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-3-(5-fluoro-2,4-dioxo-1-pyridinyl)-N-methylpropanamide has a molecular weight of 590.61 g/mol, XLogP of 3.18, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-3-(5-fluoro-2,4-dioxo-1-pyridinyl)-N-methylpropanamide is sourced from PubChem (CID 153219613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).