tert-butyl 2-[5-[6-(5-cyclopentylthiophen-2-yl)-3-[4-ethyl-5-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-pyrrol-2-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C50H56FN7O6S — CID 123228354

About tert-butyl 2-[5-[6-(5-cyclopentylthiophen-2-yl)-3-[4-ethyl-5-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-pyrrol-2-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-[6-(5-cyclopentylthiophen-2-yl)-3-[4-ethyl-5-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-pyrrol-2-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 123228354) has the molecular formula C50H56FN7O6S and a molecular weight of 902.11 g/mol. Its IUPAC name is tert-butyl 2-[5-[6-(5-cyclopentylthiophen-2-yl)-3-[4-ethyl-5-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-pyrrol-2-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[6-(5-cyclopentylthiophen-2-yl)-3-[4-ethyl-5-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-pyrrol-2-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 123228354
• Molecular Formula: C50H56FN7O6S
• Molecular Weight: 902.11 g/mol
• Exact Mass: 901.40
• IUPAC Name: tert-butyl 2-[5-[6-(5-cyclopentylthiophen-2-yl)-3-[4-ethyl-5-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-pyrrol-2-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CCc1cc(-c2cc(F)c3c(c2)OC(c2ccc(C4CCCC4)s2)n2c-3cc3cc(-c4cnc(C5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc32)[nH]c1C1CCCN1C(=O)CNC(=O)OC
• InChI: InChI=1S/C50H56FN7O6S/c1-6-28-23-34(54-45(28)37-13-9-19-56(37)43(59)27-53-48(60)62-5)31-22-33(51)44-39-24-32-21-30(35-26-52-46(55-35)38-14-10-20-57(38)49(61)64-50(2,3)4)15-16-36(32)58(39)47(63-40(44)25-31)42-18-17-41(65-42)29-11-7-8-12-29/h15-18,21-26,29,37-38,47,54H,6-14,19-20,27H2,1-5H3,(H,52,55)(H,53,60)
• InChIKey: LIGUZYIJWLTBQG-UHFFFAOYSA-N
• XLogP: 11.14
• TPSA: 146.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.11
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[6-(5-cyclopentylthiophen-2-yl)-3-[4-ethyl-5-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-pyrrol-2-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[5-[6-(5-cyclopentylthiophen-2-yl)-3-[4-ethyl-5-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-pyrrol-2-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 123228354) is tert-butyl 2-[5-[6-(5-cyclopentylthiophen-2-yl)-3-[4-ethyl-5-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-pyrrol-2-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[5-[6-(5-cyclopentylthiophen-2-yl)-3-[4-ethyl-5-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-pyrrol-2-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[5-[6-(5-cyclopentylthiophen-2-yl)-3-[4-ethyl-5-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-pyrrol-2-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CCc1cc(-c2cc(F)c3c(c2)OC(c2ccc(C4CCCC4)s2)n2c-3cc3cc(-c4cnc(C5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc32)[nH]c1C1CCCN1C(=O)CNC(=O)OC.

What is the InChIKey of tert-butyl 2-[5-[6-(5-cyclopentylthiophen-2-yl)-3-[4-ethyl-5-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-pyrrol-2-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is LIGUZYIJWLTBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56FN7O6S/c1-6-28-23-34(54-45(28)37-13-9-19-56(37)43(59)27-53-48(60)62-5)31-22-33(51)44-39-24-32-21-30(35-26-52-46(55-35)38-14-10-20-57(38)49(61)64-50(2,3)4)15-16-36(32)58(39)47(63-40(44)25-31)42-18-17-41(65-42)29-11-7-8-12-29/h15-18,21-26,29,37-38,47,54H,6-14,19-20,27H2,1-5H3,(H,52,55)(H,53,60).

What are the key properties of tert-butyl 2-[5-[6-(5-cyclopentylthiophen-2-yl)-3-[4-ethyl-5-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-pyrrol-2-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-[5-[6-(5-cyclopentylthiophen-2-yl)-3-[4-ethyl-5-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-pyrrol-2-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 902.11 g/mol, XLogP of 11.14, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[6-(5-cyclopentylthiophen-2-yl)-3-[4-ethyl-5-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-pyrrol-2-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123228354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).