[6-chloro-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-1-phenylindol-5-yl] 2,2,2-trifluoroacetate

C29H24ClF4N3O4 — CID 66920494

IUPAC[6-chloro-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-1-phenylindol-5-yl] 2,2,2-trifluoroacetate
SMILESCc1ccc(F)cc1Oc1c(C(=O)N2CCN[C@@H](C)C2)c2cc(OC(=O)C(F)(F)F)c(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C29H24ClF4N3O4/c1-16-8-9-18(31)12-23(16)40-27-25(26(38)36-11-10-35-17(2)15-36)20-13-24(41-28(39)29(32,33)34)21(30)14-22(20)37(27)19-6-4-3-5-7-19/h3-9,12-14,17,35H,10-11,15H2,1-2H3/t17-/m0/s1
InChIKeyLOUMCJARCRHBOU-KRWDZBQOSA-N
MW589.97 g/mol
LogP6.43
Rot. Bonds5

About [6-chloro-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-1-phenylindol-5-yl] 2,2,2-trifluoroacetate

[6-chloro-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-1-phenylindol-5-yl] 2,2,2-trifluoroacetate (PubChem CID 66920494) has the molecular formula C29H24ClF4N3O4 and a molecular weight of 589.97 g/mol. Its IUPAC name is [6-chloro-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-1-phenylindol-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[6-chloro-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-1-phenylindol-5-yl] 2,2,2-trifluoroacetate
PubChem CID66920494
Molecular FormulaC29H24ClF4N3O4
Molecular Weight589.97 g/mol
Exact Mass589.14
IUPAC Name[6-chloro-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-1-phenylindol-5-yl] 2,2,2-trifluoroacetate
SMILESCc1ccc(F)cc1Oc1c(C(=O)N2CCN[C@@H](C)C2)c2cc(OC(=O)C(F)(F)F)c(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C29H24ClF4N3O4/c1-16-8-9-18(31)12-23(16)40-27-25(26(38)36-11-10-35-17(2)15-36)20-13-24(41-28(39)29(32,33)34)21(30)14-22(20)37(27)19-6-4-3-5-7-19/h3-9,12-14,17,35H,10-11,15H2,1-2H3/t17-/m0/s1
InChIKeyLOUMCJARCRHBOU-KRWDZBQOSA-N
XLogP6.43
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.97
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6-chloro-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-1-phenylindol-5-yl] 2,2,2-trifluoroacetate 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 [6-chloro-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-1-phenylindol-5-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [6-chloro-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-1-phenylindol-5-yl] 2,2,2-trifluoroacetate (CID 66920494) is [6-chloro-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-1-phenylindol-5-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [6-chloro-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-1-phenylindol-5-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [6-chloro-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-1-phenylindol-5-yl] 2,2,2-trifluoroacetate is Cc1ccc(F)cc1Oc1c(C(=O)N2CCN[C@@H](C)C2)c2cc(OC(=O)C(F)(F)F)c(Cl)cc2n1-c1ccccc1.
What is the InChIKey of [6-chloro-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-1-phenylindol-5-yl] 2,2,2-trifluoroacetate?
The InChIKey is LOUMCJARCRHBOU-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H24ClF4N3O4/c1-16-8-9-18(31)12-23(16)40-27-25(26(38)36-11-10-35-17(2)15-36)20-13-24(41-28(39)29(32,33)34)21(30)14-22(20)37(27)19-6-4-3-5-7-19/h3-9,12-14,17,35H,10-11,15H2,1-2H3/t17-/m0/s1.
What are the key properties of [6-chloro-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-1-phenylindol-5-yl] 2,2,2-trifluoroacetate?
[6-chloro-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-1-phenylindol-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 589.97 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-1-phenylindol-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66920494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).