bis(1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxylic acid);hydrate

C48H36F6N4O7 — CID 87632868

IUPACbis(1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxylic acid);hydrate
SMILESCn1c(C(=O)O)cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc21.Cn1c(C(=O)O)cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc21.O
InChIInChI=1S/2C24H17F3N2O3.H2O/c2*1-29-20-11-10-17(12-15(20)13-21(29)23(31)32)28-22(30)19-5-3-2-4-18(19)14-6-8-16(9-7-14)24(25,26)27;/h2*2-13H,1H3,(H,28,30)(H,31,32);1H2
InChIKeyJOVDWPMRAIUSGP-UHFFFAOYSA-N
MW894.82 g/mol
LogP10.80
Rot. Bonds8

About bis(1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxylic acid);hydrate

bis(1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxylic acid);hydrate (PubChem CID 87632868) has the molecular formula C48H36F6N4O7 and a molecular weight of 894.82 g/mol. Its IUPAC name is bis(1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxylic acid);hydrate.

Molecular Properties

Compound Namebis(1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxylic acid);hydrate
PubChem CID87632868
Molecular FormulaC48H36F6N4O7
Molecular Weight894.82 g/mol
Exact Mass894.25
IUPAC Namebis(1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxylic acid);hydrate
SMILESCn1c(C(=O)O)cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc21.Cn1c(C(=O)O)cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc21.O
InChIInChI=1S/2C24H17F3N2O3.H2O/c2*1-29-20-11-10-17(12-15(20)13-21(29)23(31)32)28-22(30)19-5-3-2-4-18(19)14-6-8-16(9-7-14)24(25,26)27;/h2*2-13H,1H3,(H,28,30)(H,31,32);1H2
InChIKeyJOVDWPMRAIUSGP-UHFFFAOYSA-N
XLogP10.80
TPSA174.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.82
LogP ≤ 510.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxylic acid);hydrate?
The IUPAC name of bis(1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxylic acid);hydrate (CID 87632868) is bis(1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxylic acid);hydrate.
What is the SMILES notation for bis(1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxylic acid);hydrate?
The canonical SMILES for bis(1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxylic acid);hydrate is Cn1c(C(=O)O)cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc21.Cn1c(C(=O)O)cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc21.O.
What is the InChIKey of bis(1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxylic acid);hydrate?
The InChIKey is JOVDWPMRAIUSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H17F3N2O3.H2O/c2*1-29-20-11-10-17(12-15(20)13-21(29)23(31)32)28-22(30)19-5-3-2-4-18(19)14-6-8-16(9-7-14)24(25,26)27;/h2*2-13H,1H3,(H,28,30)(H,31,32);1H2.
What are the key properties of bis(1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxylic acid);hydrate?
bis(1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxylic acid);hydrate has a molecular weight of 894.82 g/mol, XLogP of 10.80, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxylic acid);hydrate is sourced from PubChem (CID 87632868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).