[4-(piperazin-1-ylmethyl)benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;dihydrochloride

C30H29Cl2F4N5O5 — CID 175408111

IUPAC[4-(piperazin-1-ylmethyl)benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;dihydrochloride
SMILESCc1c(NC(=O)Nc2ccc(C(F)(F)F)cc2)c2cc(F)ccc2n1C(=O)OOC(=O)c1ccc(CN2CCNCC2)cc1.Cl.Cl
InChIInChI=1S/C30H27F4N5O5.2ClH/c1-18-26(37-28(41)36-23-9-6-21(7-10-23)30(32,33)34)24-16-22(31)8-11-25(24)39(18)29(42)44-43-27(40)20-4-2-19(3-5-20)17-38-14-12-35-13-15-38;;/h2-11,16,35H,12-15,17H2,1H3,(H2,36,37,41);2*1H
InChIKeyKHXVFXIWMBDNQL-UHFFFAOYSA-N
MW686.49 g/mol
LogP6.76
Rot. Bonds5

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

[4-(piperazin-1-ylmethyl)benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;dihydrochloride (PubChem CID 175408111) has the molecular formula C30H29Cl2F4N5O5 and a molecular weight of 686.49 g/mol. Its IUPAC name is [4-(piperazin-1-ylmethyl)benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;dihydrochloride.

Molecular Properties

Compound Name[4-(piperazin-1-ylmethyl)benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;dihydrochloride
PubChem CID175408111
Molecular FormulaC30H29Cl2F4N5O5
Molecular Weight686.49 g/mol
Exact Mass685.15
IUPAC Name[4-(piperazin-1-ylmethyl)benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;dihydrochloride
SMILESCc1c(NC(=O)Nc2ccc(C(F)(F)F)cc2)c2cc(F)ccc2n1C(=O)OOC(=O)c1ccc(CN2CCNCC2)cc1.Cl.Cl
InChIInChI=1S/C30H27F4N5O5.2ClH/c1-18-26(37-28(41)36-23-9-6-21(7-10-23)30(32,33)34)24-16-22(31)8-11-25(24)39(18)29(42)44-43-27(40)20-4-2-19(3-5-20)17-38-14-12-35-13-15-38;;/h2-11,16,35H,12-15,17H2,1H3,(H2,36,37,41);2*1H
InChIKeyKHXVFXIWMBDNQL-UHFFFAOYSA-N
XLogP6.76
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.49
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(piperazin-1-ylmethyl)benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;dihydrochloride?
The IUPAC name of [4-(piperazin-1-ylmethyl)benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;dihydrochloride (CID 175408111) is [4-(piperazin-1-ylmethyl)benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;dihydrochloride.
What is the SMILES notation for [4-(piperazin-1-ylmethyl)benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;dihydrochloride?
The canonical SMILES for [4-(piperazin-1-ylmethyl)benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;dihydrochloride is Cc1c(NC(=O)Nc2ccc(C(F)(F)F)cc2)c2cc(F)ccc2n1C(=O)OOC(=O)c1ccc(CN2CCNCC2)cc1.Cl.Cl.
What is the InChIKey of [4-(piperazin-1-ylmethyl)benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;dihydrochloride?
The InChIKey is KHXVFXIWMBDNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F4N5O5.2ClH/c1-18-26(37-28(41)36-23-9-6-21(7-10-23)30(32,33)34)24-16-22(31)8-11-25(24)39(18)29(42)44-43-27(40)20-4-2-19(3-5-20)17-38-14-12-35-13-15-38;;/h2-11,16,35H,12-15,17H2,1H3,(H2,36,37,41);2*1H.
What are the key properties of [4-(piperazin-1-ylmethyl)benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;dihydrochloride?
[4-(piperazin-1-ylmethyl)benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;dihydrochloride has a molecular weight of 686.49 g/mol, XLogP of 6.76, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(piperazin-1-ylmethyl)benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;dihydrochloride is sourced from PubChem (CID 175408111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).