propan-2-yl 2-[7-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate

C30H37FN4O5 — CID 175379276

About propan-2-yl 2-[7-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate

propan-2-yl 2-[7-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate (PubChem CID 175379276) has the molecular formula C30H37FN4O5 and a molecular weight of 552.65 g/mol. Its IUPAC name is propan-2-yl 2-[7-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[7-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
• PubChem CID: 175379276
• Molecular Formula: C30H37FN4O5
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.27
• IUPAC Name: propan-2-yl 2-[7-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
• SMILES: CCC(C)(NC(=O)OC(C)(C)C)c1ccc2cc(-c3nc4cc(C(=O)OC(C)C)cc(OC)c4n3C)[nH]c2c1F
• InChI: InChI=1S/C30H37FN4O5/c1-10-30(7,34-28(37)40-29(4,5)6)19-12-11-17-13-21(32-24(17)23(19)31)26-33-20-14-18(27(36)39-16(2)3)15-22(38-9)25(20)35(26)8/h11-16,32H,10H2,1-9H3,(H,34,37)
• InChIKey: QEOBJPYZUWBJPA-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 107.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[7-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?

The IUPAC name of propan-2-yl 2-[7-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate (CID 175379276) is propan-2-yl 2-[7-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate.

What is the SMILES notation for propan-2-yl 2-[7-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?

The canonical SMILES for propan-2-yl 2-[7-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate is CCC(C)(NC(=O)OC(C)(C)C)c1ccc2cc(-c3nc4cc(C(=O)OC(C)C)cc(OC)c4n3C)[nH]c2c1F.

What is the InChIKey of propan-2-yl 2-[7-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?

The InChIKey is QEOBJPYZUWBJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN4O5/c1-10-30(7,34-28(37)40-29(4,5)6)19-12-11-17-13-21(32-24(17)23(19)31)26-33-20-14-18(27(36)39-16(2)3)15-22(38-9)25(20)35(26)8/h11-16,32H,10H2,1-9H3,(H,34,37).

What are the key properties of propan-2-yl 2-[7-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?

propan-2-yl 2-[7-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate has a molecular weight of 552.65 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[7-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-1H-indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 175379276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).