N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxamide

C20H20F2N4O2 — CID 169278989

About N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxamide

N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxamide (PubChem CID 169278989) has the molecular formula C20H20F2N4O2 and a molecular weight of 386.40 g/mol. Its IUPAC name is N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxamide
• PubChem CID: 169278989
• Molecular Formula: C20H20F2N4O2
• Molecular Weight: 386.40 g/mol
• Exact Mass: 386.16
• IUPAC Name: N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxamide
• SMILES: C[C@@H](c1n[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1cc2c([nH]1)CCCC2
• InChI: InChI=1S/C20H20F2N4O2/c1-10(18-12-8-14(21)15(22)9-13(12)19(27)25-24-18)26(2)20(28)17-7-11-5-3-4-6-16(11)23-17/h7-10,23H,3-6H2,1-2H3,(H,25,27)/t10-/m0/s1
• InChIKey: WSKWNCJWGOBCGC-JTQLQIEISA-N
• XLogP: 3.24
• TPSA: 81.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.40
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxamide?

The IUPAC name of N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxamide (CID 169278989) is N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxamide?

The canonical SMILES for N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxamide is C[C@@H](c1n[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1cc2c([nH]1)CCCC2.

What is the InChIKey of N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxamide?

The InChIKey is WSKWNCJWGOBCGC-JTQLQIEISA-N. The full InChI is InChI=1S/C20H20F2N4O2/c1-10(18-12-8-14(21)15(22)9-13(12)19(27)25-24-18)26(2)20(28)17-7-11-5-3-4-6-16(11)23-17/h7-10,23H,3-6H2,1-2H3,(H,25,27)/t10-/m0/s1.

What are the key properties of N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxamide?

N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxamide has a molecular weight of 386.40 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 169278989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).