N-butyl-2,3-bis[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N'-propan-2-ylbutanediamide

C45H42F6N4O8 — CID 87892716

IUPACN-butyl-2,3-bis[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N'-propan-2-ylbutanediamide
SMILESCCCCNC(=O)C(c1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(O)cc12)C(C(=O)NC(C)C)c1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(O)cc12
InChIInChI=1S/C45H42F6N4O8/c1-6-7-20-52-40(58)38(36-24(4)54(34-18-12-28(56)21-32(34)36)42(60)26-8-14-30(15-9-26)62-44(46,47)48)39(41(59)53-23(2)3)37-25(5)55(35-19-13-29(57)22-33(35)37)43(61)27-10-16-31(17-11-27)63-45(49,50)51/h8-19,21-23,38-39,56-57H,6-7,20H2,1-5H3,(H,52,58)(H,53,59)
InChIKeyBZHHCXPJDBZLKW-UHFFFAOYSA-N
MW880.84 g/mol
LogP9.11
Rot. Bonds13

About N-butyl-2,3-bis[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N'-propan-2-ylbutanediamide

N-butyl-2,3-bis[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N'-propan-2-ylbutanediamide (PubChem CID 87892716) has the molecular formula C45H42F6N4O8 and a molecular weight of 880.84 g/mol. Its IUPAC name is N-butyl-2,3-bis[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N'-propan-2-ylbutanediamide.

Molecular Properties

Compound NameN-butyl-2,3-bis[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N'-propan-2-ylbutanediamide
PubChem CID87892716
Molecular FormulaC45H42F6N4O8
Molecular Weight880.84 g/mol
Exact Mass880.29
IUPAC NameN-butyl-2,3-bis[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N'-propan-2-ylbutanediamide
SMILESCCCCNC(=O)C(c1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(O)cc12)C(C(=O)NC(C)C)c1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(O)cc12
InChIInChI=1S/C45H42F6N4O8/c1-6-7-20-52-40(58)38(36-24(4)54(34-18-12-28(56)21-32(34)36)42(60)26-8-14-30(15-9-26)62-44(46,47)48)39(41(59)53-23(2)3)37-25(5)55(35-19-13-29(57)22-33(35)37)43(61)27-10-16-31(17-11-27)63-45(49,50)51/h8-19,21-23,38-39,56-57H,6-7,20H2,1-5H3,(H,52,58)(H,53,59)
InChIKeyBZHHCXPJDBZLKW-UHFFFAOYSA-N
XLogP9.11
TPSA161.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.84
LogP ≤ 59.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2,3-bis[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N'-propan-2-ylbutanediamide?
The IUPAC name of N-butyl-2,3-bis[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N'-propan-2-ylbutanediamide (CID 87892716) is N-butyl-2,3-bis[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N'-propan-2-ylbutanediamide.
What is the SMILES notation for N-butyl-2,3-bis[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N'-propan-2-ylbutanediamide?
The canonical SMILES for N-butyl-2,3-bis[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N'-propan-2-ylbutanediamide is CCCCNC(=O)C(c1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(O)cc12)C(C(=O)NC(C)C)c1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(O)cc12.
What is the InChIKey of N-butyl-2,3-bis[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N'-propan-2-ylbutanediamide?
The InChIKey is BZHHCXPJDBZLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42F6N4O8/c1-6-7-20-52-40(58)38(36-24(4)54(34-18-12-28(56)21-32(34)36)42(60)26-8-14-30(15-9-26)62-44(46,47)48)39(41(59)53-23(2)3)37-25(5)55(35-19-13-29(57)22-33(35)37)43(61)27-10-16-31(17-11-27)63-45(49,50)51/h8-19,21-23,38-39,56-57H,6-7,20H2,1-5H3,(H,52,58)(H,53,59).
What are the key properties of N-butyl-2,3-bis[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N'-propan-2-ylbutanediamide?
N-butyl-2,3-bis[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N'-propan-2-ylbutanediamide has a molecular weight of 880.84 g/mol, XLogP of 9.11, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2,3-bis[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N'-propan-2-ylbutanediamide is sourced from PubChem (CID 87892716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).