[3-(3,4-dichlorophenyl)-2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1-(2,2,2-trifluoroacetyl)oxyindol-4-yl] 2,2,2-trifluoroacetate

C31H22Cl2F6N4O4 — CID 139991004

IUPAC[3-(3,4-dichlorophenyl)-2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1-(2,2,2-trifluoroacetyl)oxyindol-4-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1cccc2c1c(-c1ccc(Cl)c(Cl)c1)c(CN1CCN(c3cccc4[nH]ccc34)CC1)n2OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C31H22Cl2F6N4O4/c32-19-8-7-17(15-20(19)33)26-24(16-41-11-13-42(14-12-41)22-4-1-3-21-18(22)9-10-40-21)43(47-29(45)31(37,38)39)23-5-2-6-25(27(23)26)46-28(44)30(34,35)36/h1-10,15,40H,11-14,16H2
InChIKeyAZRHUBNRDNAJPO-UHFFFAOYSA-N
MW699.44 g/mol
LogP7.40
Rot. Bonds6

About [3-(3,4-dichlorophenyl)-2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1-(2,2,2-trifluoroacetyl)oxyindol-4-yl] 2,2,2-trifluoroacetate

[3-(3,4-dichlorophenyl)-2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1-(2,2,2-trifluoroacetyl)oxyindol-4-yl] 2,2,2-trifluoroacetate (PubChem CID 139991004) has the molecular formula C31H22Cl2F6N4O4 and a molecular weight of 699.44 g/mol. Its IUPAC name is [3-(3,4-dichlorophenyl)-2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1-(2,2,2-trifluoroacetyl)oxyindol-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-(3,4-dichlorophenyl)-2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1-(2,2,2-trifluoroacetyl)oxyindol-4-yl] 2,2,2-trifluoroacetate
PubChem CID139991004
Molecular FormulaC31H22Cl2F6N4O4
Molecular Weight699.44 g/mol
Exact Mass698.09
IUPAC Name[3-(3,4-dichlorophenyl)-2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1-(2,2,2-trifluoroacetyl)oxyindol-4-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1cccc2c1c(-c1ccc(Cl)c(Cl)c1)c(CN1CCN(c3cccc4[nH]ccc34)CC1)n2OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C31H22Cl2F6N4O4/c32-19-8-7-17(15-20(19)33)26-24(16-41-11-13-42(14-12-41)22-4-1-3-21-18(22)9-10-40-21)43(47-29(45)31(37,38)39)23-5-2-6-25(27(23)26)46-28(44)30(34,35)36/h1-10,15,40H,11-14,16H2
InChIKeyAZRHUBNRDNAJPO-UHFFFAOYSA-N
XLogP7.40
TPSA79.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.44
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dichlorophenyl)-2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1-(2,2,2-trifluoroacetyl)oxyindol-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-(3,4-dichlorophenyl)-2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1-(2,2,2-trifluoroacetyl)oxyindol-4-yl] 2,2,2-trifluoroacetate (CID 139991004) is [3-(3,4-dichlorophenyl)-2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1-(2,2,2-trifluoroacetyl)oxyindol-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-(3,4-dichlorophenyl)-2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1-(2,2,2-trifluoroacetyl)oxyindol-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-(3,4-dichlorophenyl)-2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1-(2,2,2-trifluoroacetyl)oxyindol-4-yl] 2,2,2-trifluoroacetate is O=C(Oc1cccc2c1c(-c1ccc(Cl)c(Cl)c1)c(CN1CCN(c3cccc4[nH]ccc34)CC1)n2OC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3-(3,4-dichlorophenyl)-2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1-(2,2,2-trifluoroacetyl)oxyindol-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is AZRHUBNRDNAJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Cl2F6N4O4/c32-19-8-7-17(15-20(19)33)26-24(16-41-11-13-42(14-12-41)22-4-1-3-21-18(22)9-10-40-21)43(47-29(45)31(37,38)39)23-5-2-6-25(27(23)26)46-28(44)30(34,35)36/h1-10,15,40H,11-14,16H2.
What are the key properties of [3-(3,4-dichlorophenyl)-2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1-(2,2,2-trifluoroacetyl)oxyindol-4-yl] 2,2,2-trifluoroacetate?
[3-(3,4-dichlorophenyl)-2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1-(2,2,2-trifluoroacetyl)oxyindol-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 699.44 g/mol, XLogP of 7.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dichlorophenyl)-2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1-(2,2,2-trifluoroacetyl)oxyindol-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139991004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).