N-ethyl-2,3-bis[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N'-propylbutanediamide

C43H36F8N4O8 — CID 87893297

IUPACN-ethyl-2,3-bis[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N'-propylbutanediamide
SMILESCCCNC(=O)C(c1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(O)c(F)c12)C(C(=O)NCC)c1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(O)c(F)c12
InChIInChI=1S/C43H36F8N4O8/c1-5-19-53-39(59)35(31-21(4)55(27-16-18-29(57)37(45)33(27)31)41(61)23-9-13-25(14-10-23)63-43(49,50)51)34(38(58)52-6-2)30-20(3)54(26-15-17-28(56)36(44)32(26)30)40(60)22-7-11-24(12-8-22)62-42(46,47)48/h7-18,34-35,56-57H,5-6,19H2,1-4H3,(H,52,58)(H,53,59)
InChIKeySRHSZOOVEDNXSK-UHFFFAOYSA-N
MW888.76 g/mol
LogP8.61
Rot. Bonds12

About N-ethyl-2,3-bis[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N'-propylbutanediamide

N-ethyl-2,3-bis[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N'-propylbutanediamide (PubChem CID 87893297) has the molecular formula C43H36F8N4O8 and a molecular weight of 888.76 g/mol. Its IUPAC name is N-ethyl-2,3-bis[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N'-propylbutanediamide.

Molecular Properties

Compound NameN-ethyl-2,3-bis[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N'-propylbutanediamide
PubChem CID87893297
Molecular FormulaC43H36F8N4O8
Molecular Weight888.76 g/mol
Exact Mass888.24
IUPAC NameN-ethyl-2,3-bis[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N'-propylbutanediamide
SMILESCCCNC(=O)C(c1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(O)c(F)c12)C(C(=O)NCC)c1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(O)c(F)c12
InChIInChI=1S/C43H36F8N4O8/c1-5-19-53-39(59)35(31-21(4)55(27-16-18-29(57)37(45)33(27)31)41(61)23-9-13-25(14-10-23)63-43(49,50)51)34(38(58)52-6-2)30-20(3)54(26-15-17-28(56)36(44)32(26)30)40(60)22-7-11-24(12-8-22)62-42(46,47)48/h7-18,34-35,56-57H,5-6,19H2,1-4H3,(H,52,58)(H,53,59)
InChIKeySRHSZOOVEDNXSK-UHFFFAOYSA-N
XLogP8.61
TPSA161.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.76
LogP ≤ 58.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,3-bis[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N'-propylbutanediamide?
The IUPAC name of N-ethyl-2,3-bis[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N'-propylbutanediamide (CID 87893297) is N-ethyl-2,3-bis[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N'-propylbutanediamide.
What is the SMILES notation for N-ethyl-2,3-bis[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N'-propylbutanediamide?
The canonical SMILES for N-ethyl-2,3-bis[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N'-propylbutanediamide is CCCNC(=O)C(c1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(O)c(F)c12)C(C(=O)NCC)c1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(O)c(F)c12.
What is the InChIKey of N-ethyl-2,3-bis[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N'-propylbutanediamide?
The InChIKey is SRHSZOOVEDNXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36F8N4O8/c1-5-19-53-39(59)35(31-21(4)55(27-16-18-29(57)37(45)33(27)31)41(61)23-9-13-25(14-10-23)63-43(49,50)51)34(38(58)52-6-2)30-20(3)54(26-15-17-28(56)36(44)32(26)30)40(60)22-7-11-24(12-8-22)62-42(46,47)48/h7-18,34-35,56-57H,5-6,19H2,1-4H3,(H,52,58)(H,53,59).
What are the key properties of N-ethyl-2,3-bis[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N'-propylbutanediamide?
N-ethyl-2,3-bis[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N'-propylbutanediamide has a molecular weight of 888.76 g/mol, XLogP of 8.61, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,3-bis[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N'-propylbutanediamide is sourced from PubChem (CID 87893297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).