[4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride

C28H25ClF4N4O5 — CID 175407647

IUPAC[4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride
SMILESCc1c(NC(=O)Nc2ccc(C(F)(F)F)cc2)c2cc(F)ccc2n1C(=O)OOC(=O)c1ccc(CN(C)C)cc1.Cl
InChIInChI=1S/C28H24F4N4O5.ClH/c1-16-24(34-26(38)33-21-11-8-19(9-12-21)28(30,31)32)22-14-20(29)10-13-23(22)36(16)27(39)41-40-25(37)18-6-4-17(5-7-18)15-35(2)3;/h4-14H,15H2,1-3H3,(H2,33,34,38);1H
InChIKeyPTRDTIKMTLQTEB-UHFFFAOYSA-N
MW608.98 g/mol
LogP6.99
Rot. Bonds5

About [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride

[4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride (PubChem CID 175407647) has the molecular formula C28H25ClF4N4O5 and a molecular weight of 608.98 g/mol. Its IUPAC name is [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride.

Molecular Properties

Compound Name[4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride
PubChem CID175407647
Molecular FormulaC28H25ClF4N4O5
Molecular Weight608.98 g/mol
Exact Mass608.14
IUPAC Name[4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride
SMILESCc1c(NC(=O)Nc2ccc(C(F)(F)F)cc2)c2cc(F)ccc2n1C(=O)OOC(=O)c1ccc(CN(C)C)cc1.Cl
InChIInChI=1S/C28H24F4N4O5.ClH/c1-16-24(34-26(38)33-21-11-8-19(9-12-21)28(30,31)32)22-14-20(29)10-13-23(22)36(16)27(39)41-40-25(37)18-6-4-17(5-7-18)15-35(2)3;/h4-14H,15H2,1-3H3,(H2,33,34,38);1H
InChIKeyPTRDTIKMTLQTEB-UHFFFAOYSA-N
XLogP6.99
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.98
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride?
The IUPAC name of [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride (CID 175407647) is [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride.
What is the SMILES notation for [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride?
The canonical SMILES for [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride is Cc1c(NC(=O)Nc2ccc(C(F)(F)F)cc2)c2cc(F)ccc2n1C(=O)OOC(=O)c1ccc(CN(C)C)cc1.Cl.
What is the InChIKey of [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride?
The InChIKey is PTRDTIKMTLQTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N4O5.ClH/c1-16-24(34-26(38)33-21-11-8-19(9-12-21)28(30,31)32)22-14-20(29)10-13-23(22)36(16)27(39)41-40-25(37)18-6-4-17(5-7-18)15-35(2)3;/h4-14H,15H2,1-3H3,(H2,33,34,38);1H.
What are the key properties of [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride?
[4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride has a molecular weight of 608.98 g/mol, XLogP of 6.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride is sourced from PubChem (CID 175407647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).