5-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-6-fluoro-1,3-dihydroindol-2-one

C36H35FN6O3 — CID 167258194

About 5-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-6-fluoro-1,3-dihydroindol-2-one

5-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-6-fluoro-1,3-dihydroindol-2-one (PubChem CID 167258194) has the molecular formula C36H35FN6O3 and a molecular weight of 618.71 g/mol. Its IUPAC name is 5-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-6-fluoro-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: 5-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-6-fluoro-1,3-dihydroindol-2-one
• PubChem CID: 167258194
• Molecular Formula: C36H35FN6O3
• Molecular Weight: 618.71 g/mol
• Exact Mass: 618.28
• IUPAC Name: 5-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-6-fluoro-1,3-dihydroindol-2-one
• SMILES: COc1cc(C(=O)N2CC3CCC2C3N)cc2nc(-c3cc4ccc(-c5cc6c(cc5F)NC(=O)C6)cc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C36H35FN6O3/c1-41-34-27(10-23(13-31(34)46-2)36(45)43-17-21-7-8-28(43)33(21)38)40-35(41)30-12-20-6-5-19(11-29(20)42(30)16-18-3-4-18)24-9-22-14-32(44)39-26(22)15-25(24)37/h5-6,9-13,15,18,21,28,33H,3-4,7-8,14,16-17,38H2,1-2H3,(H,39,44)
• InChIKey: WQBWVRCRLFHOCM-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 107.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.71
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-6-fluoro-1,3-dihydroindol-2-one?

The IUPAC name of 5-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-6-fluoro-1,3-dihydroindol-2-one (CID 167258194) is 5-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-6-fluoro-1,3-dihydroindol-2-one.

What is the SMILES notation for 5-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-6-fluoro-1,3-dihydroindol-2-one?

The canonical SMILES for 5-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-6-fluoro-1,3-dihydroindol-2-one is COc1cc(C(=O)N2CC3CCC2C3N)cc2nc(-c3cc4ccc(-c5cc6c(cc5F)NC(=O)C6)cc4n3CC3CC3)n(C)c12.

What is the InChIKey of 5-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-6-fluoro-1,3-dihydroindol-2-one?

The InChIKey is WQBWVRCRLFHOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN6O3/c1-41-34-27(10-23(13-31(34)46-2)36(45)43-17-21-7-8-28(43)33(21)38)40-35(41)30-12-20-6-5-19(11-29(20)42(30)16-18-3-4-18)24-9-22-14-32(44)39-26(22)15-25(24)37/h5-6,9-13,15,18,21,28,33H,3-4,7-8,14,16-17,38H2,1-2H3,(H,39,44).

What are the key properties of 5-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-6-fluoro-1,3-dihydroindol-2-one?

5-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-6-fluoro-1,3-dihydroindol-2-one has a molecular weight of 618.71 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-6-fluoro-1,3-dihydroindol-2-one is sourced from PubChem (CID 167258194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).