9-[3-[2,3-dioxo-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indol-1-yl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C41H29F6N3O4 — CID 10190586

IUPAC9-[3-[2,3-dioxo-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indol-1-yl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(Nc1ccc2c(c1)C(=O)C(=O)N2CCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C41H29F6N3O4/c42-40(43,44)23-48-38(54)39(32-12-5-3-9-28(32)29-10-4-6-13-33(29)39)20-7-21-50-34-19-18-26(22-31(34)35(51)37(50)53)49-36(52)30-11-2-1-8-27(30)24-14-16-25(17-15-24)41(45,46)47/h1-6,8-19,22H,7,20-21,23H2,(H,48,54)(H,49,52)
InChIKeyDMJXPIIZGDDVQW-UHFFFAOYSA-N
MW741.69 g/mol
LogP8.58
Rot. Bonds9

About 9-[3-[2,3-dioxo-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indol-1-yl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[3-[2,3-dioxo-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indol-1-yl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 10190586) has the molecular formula C41H29F6N3O4 and a molecular weight of 741.69 g/mol. Its IUPAC name is 9-[3-[2,3-dioxo-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indol-1-yl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[3-[2,3-dioxo-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indol-1-yl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID10190586
Molecular FormulaC41H29F6N3O4
Molecular Weight741.69 g/mol
Exact Mass741.21
IUPAC Name9-[3-[2,3-dioxo-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indol-1-yl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(Nc1ccc2c(c1)C(=O)C(=O)N2CCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C41H29F6N3O4/c42-40(43,44)23-48-38(54)39(32-12-5-3-9-28(32)29-10-4-6-13-33(29)39)20-7-21-50-34-19-18-26(22-31(34)35(51)37(50)53)49-36(52)30-11-2-1-8-27(30)24-14-16-25(17-15-24)41(45,46)47/h1-6,8-19,22H,7,20-21,23H2,(H,48,54)(H,49,52)
InChIKeyDMJXPIIZGDDVQW-UHFFFAOYSA-N
XLogP8.58
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.69
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[2,3-dioxo-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indol-1-yl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[3-[2,3-dioxo-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indol-1-yl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 10190586) is 9-[3-[2,3-dioxo-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indol-1-yl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[3-[2,3-dioxo-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indol-1-yl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[3-[2,3-dioxo-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indol-1-yl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is O=C(Nc1ccc2c(c1)C(=O)C(=O)N2CCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 9-[3-[2,3-dioxo-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indol-1-yl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is DMJXPIIZGDDVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29F6N3O4/c42-40(43,44)23-48-38(54)39(32-12-5-3-9-28(32)29-10-4-6-13-33(29)39)20-7-21-50-34-19-18-26(22-31(34)35(51)37(50)53)49-36(52)30-11-2-1-8-27(30)24-14-16-25(17-15-24)41(45,46)47/h1-6,8-19,22H,7,20-21,23H2,(H,48,54)(H,49,52).
What are the key properties of 9-[3-[2,3-dioxo-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indol-1-yl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[3-[2,3-dioxo-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indol-1-yl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 741.69 g/mol, XLogP of 8.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[2,3-dioxo-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indol-1-yl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 10190586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).