4-amino-3-[[2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-[1-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]-4-(methylamino)-4-oxobutanoyl]-propylamino]-2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-4-oxobutanoic acid
C101H83Br5F5N9O16 — CID 87896359
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-amino-3-[[2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-[1-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]-4-(methylamino)-4-oxobutanoyl]-propylamino]-2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-4-oxobutanoic acid
SMILESCCCN(C(=O)C(c1c(C)n(C(=O)c2ccc(Br)cc2)c2cc(F)c(OC)cc12)(C(C(=O)NC)c1c(C)n(C(=O)c2ccc(Br)cc2)c2cc(F)c(OC)cc12)C(C(=O)NCC)c1c(C)n(C(=O)c2ccc(Br)cc2)c2cc(F)c(OC)cc12)C(C(N)=O)(c1c(C)n(C(=O)c2ccc(Br)cc2)c2cc(F)c(OC)cc12)C(C(=O)O)c1c(C)n(C(=O)c2ccc(Br)cc2)c2cc(F)c(OC)cc12
InChIInChI=1S/C101H83Br5F5N9O16/c1-14-36-115(101(98(112)130,86-51(7)120(96(127)56-24-34-61(106)35-25-56)76-46-71(111)81(136-13)41-66(76)86)89(97(128)129)84-49(5)118(94(125)54-20-30-59(104)31-21-54)74-44-69(109)79(134-11)39-64(74)84)99(131)100(85-50(6)119(95(126)55-22-32-60(105)33-23-55)75-45-70(110)80(135-12)40-65(75)85,87(90(121)113-8)82-47(3)116(92(123)52-16-26-57(102)27-17-52)72-42-67(107)77(132-9)37-62(72)82)88(91(122)114-15-2)83-48(4)117(93(124)53-18-28-58(103)29-19-53)73-43-68(108)78(133-10)38-63(73)83/h16-35,37-46,87-89H,14-15,36H2,1-13H3,(H2,112,130)(H,113,121)(H,114,122)(H,128,129)
InChIKeyOEHKSABVCJNJGY-UHFFFAOYSA-N
MW2173.33 g/mol
LogP20.17
Rot. Bonds27
About 4-amino-3-[[2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-[1-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]-4-(methylamino)-4-oxobutanoyl]-propylamino]-2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-4-oxobutanoic acid
4-amino-3-[[2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-[1-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]-4-(methylamino)-4-oxobutanoyl]-propylamino]-2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-4-oxobutanoic acid (PubChem CID 87896359) has the molecular formula C101H83Br5F5N9O16 and a molecular weight of 2173.33 g/mol. Its IUPAC name is 4-amino-3-[[2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-[1-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]-4-(methylamino)-4-oxobutanoyl]-propylamino]-2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-4-oxobutanoic acid.
Molecular Properties
| Compound Name | 4-amino-3-[[2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-[1-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]-4-(methylamino)-4-oxobutanoyl]-propylamino]-2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-4-oxobutanoic acid |
|---|---|
| PubChem CID | 87896359 |
| Molecular Formula | C101H83Br5F5N9O16 |
| Molecular Weight | 2173.33 g/mol |
| Exact Mass | 2167.18 |
| IUPAC Name | 4-amino-3-[[2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-[1-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]-4-(methylamino)-4-oxobutanoyl]-propylamino]-2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-4-oxobutanoic acid |
| SMILES | CCCN(C(=O)C(c1c(C)n(C(=O)c2ccc(Br)cc2)c2cc(F)c(OC)cc12)(C(C(=O)NC)c1c(C)n(C(=O)c2ccc(Br)cc2)c2cc(F)c(OC)cc12)C(C(=O)NCC)c1c(C)n(C(=O)c2ccc(Br)cc2)c2cc(F)c(OC)cc12)C(C(N)=O)(c1c(C)n(C(=O)c2ccc(Br)cc2)c2cc(F)c(OC)cc12)C(C(=O)O)c1c(C)n(C(=O)c2ccc(Br)cc2)c2cc(F)c(OC)cc12 |
| InChI | InChI=1S/C101H83Br5F5N9O16/c1-14-36-115(101(98(112)130,86-51(7)120(96(127)56-24-34-61(106)35-25-56)76-46-71(111)81(136-13)41-66(76)86)89(97(128)129)84-49(5)118(94(125)54-20-30-59(104)31-21-54)74-44-69(109)79(134-11)39-64(74)84)99(131)100(85-50(6)119(95(126)55-22-32-60(105)33-23-55)75-45-70(110)80(135-12)40-65(75)85,87(90(121)113-8)82-47(3)116(92(123)52-16-26-57(102)27-17-52)72-42-67(107)77(132-9)37-62(72)82)88(91(122)114-15-2)83-48(4)117(93(124)53-18-28-58(103)29-19-53)73-43-68(108)78(133-10)38-63(73)83/h16-35,37-46,87-89H,14-15,36H2,1-13H3,(H2,112,130)(H,113,121)(H,114,122)(H,128,129) |
| InChIKey | OEHKSABVCJNJGY-UHFFFAOYSA-N |
| XLogP | 20.17 |
| TPSA | 315.05 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 136 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2173.33 |
| LogP ≤ 5 | 20.17 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 20 |
Frequently Asked Questions
What is the IUPAC name of 4-amino-3-[[2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-[1-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]-4-(methylamino)-4-oxobutanoyl]-propylamino]-2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-4-oxobutanoic acid?
The IUPAC name of 4-amino-3-[[2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-[1-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]-4-(methylamino)-4-oxobutanoyl]-propylamino]-2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-4-oxobutanoic acid (CID 87896359) is 4-amino-3-[[2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-[1-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]-4-(methylamino)-4-oxobutanoyl]-propylamino]-2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-3-[[2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-[1-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]-4-(methylamino)-4-oxobutanoyl]-propylamino]-2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-3-[[2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-[1-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]-4-(methylamino)-4-oxobutanoyl]-propylamino]-2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-4-oxobutanoic acid is CCCN(C(=O)C(c1c(C)n(C(=O)c2ccc(Br)cc2)c2cc(F)c(OC)cc12)(C(C(=O)NC)c1c(C)n(C(=O)c2ccc(Br)cc2)c2cc(F)c(OC)cc12)C(C(=O)NCC)c1c(C)n(C(=O)c2ccc(Br)cc2)c2cc(F)c(OC)cc12)C(C(N)=O)(c1c(C)n(C(=O)c2ccc(Br)cc2)c2cc(F)c(OC)cc12)C(C(=O)O)c1c(C)n(C(=O)c2ccc(Br)cc2)c2cc(F)c(OC)cc12.
What is the InChIKey of 4-amino-3-[[2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-[1-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]-4-(methylamino)-4-oxobutanoyl]-propylamino]-2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-4-oxobutanoic acid?
The InChIKey is OEHKSABVCJNJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H83Br5F5N9O16/c1-14-36-115(101(98(112)130,86-51(7)120(96(127)56-24-34-61(106)35-25-56)76-46-71(111)81(136-13)41-66(76)86)89(97(128)129)84-49(5)118(94(125)54-20-30-59(104)31-21-54)74-44-69(109)79(134-11)39-64(74)84)99(131)100(85-50(6)119(95(126)55-22-32-60(105)33-23-55)75-45-70(110)80(135-12)40-65(75)85,87(90(121)113-8)82-47(3)116(92(123)52-16-26-57(102)27-17-52)72-42-67(107)77(132-9)37-62(72)82)88(91(122)114-15-2)83-48(4)117(93(124)53-18-28-58(103)29-19-53)73-43-68(108)78(133-10)38-63(73)83/h16-35,37-46,87-89H,14-15,36H2,1-13H3,(H2,112,130)(H,113,121)(H,114,122)(H,128,129).
What are the key properties of 4-amino-3-[[2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-[1-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]-4-(methylamino)-4-oxobutanoyl]-propylamino]-2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-4-oxobutanoic acid?
4-amino-3-[[2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-[1-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]-4-(methylamino)-4-oxobutanoyl]-propylamino]-2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-4-oxobutanoic acid has a molecular weight of 2173.33 g/mol, XLogP of 20.17, 27 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[[2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-[1-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]-4-(methylamino)-4-oxobutanoyl]-propylamino]-2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 87896359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 87896359 — identifiers, structure, computed properties (public domain)
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