tert-butyl 5-ethenyl-3-[4-(4-methylpiperazin-1-yl)phenyl]indole-1-carboxylate

C26H31N3O2 — CID 89494182

IUPACtert-butyl 5-ethenyl-3-[4-(4-methylpiperazin-1-yl)phenyl]indole-1-carboxylate
SMILESC=Cc1ccc2c(c1)c(-c1ccc(N3CCN(C)CC3)cc1)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C26H31N3O2/c1-6-19-7-12-24-22(17-19)23(18-29(24)25(30)31-26(2,3)4)20-8-10-21(11-9-20)28-15-13-27(5)14-16-28/h6-12,17-18H,1,13-16H2,2-5H3
InChIKeyWXHGCUNDPRDKAA-UHFFFAOYSA-N
MW417.55 g/mol
LogP5.49
Rot. Bonds3

About tert-butyl 5-ethenyl-3-[4-(4-methylpiperazin-1-yl)phenyl]indole-1-carboxylate

tert-butyl 5-ethenyl-3-[4-(4-methylpiperazin-1-yl)phenyl]indole-1-carboxylate (PubChem CID 89494182) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is tert-butyl 5-ethenyl-3-[4-(4-methylpiperazin-1-yl)phenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-ethenyl-3-[4-(4-methylpiperazin-1-yl)phenyl]indole-1-carboxylate
PubChem CID89494182
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Nametert-butyl 5-ethenyl-3-[4-(4-methylpiperazin-1-yl)phenyl]indole-1-carboxylate
SMILESC=Cc1ccc2c(c1)c(-c1ccc(N3CCN(C)CC3)cc1)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C26H31N3O2/c1-6-19-7-12-24-22(17-19)23(18-29(24)25(30)31-26(2,3)4)20-8-10-21(11-9-20)28-15-13-27(5)14-16-28/h6-12,17-18H,1,13-16H2,2-5H3
InChIKeyWXHGCUNDPRDKAA-UHFFFAOYSA-N
XLogP5.49
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-ethenyl-3-[4-(4-methylpiperazin-1-yl)phenyl]indole-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 3-(3,5-ditert-butylphenyl)indole-1-carboxylate
CID 175951991
tert-butyl 3-(3-phenylphenyl)indole-1-carboxylate
CID 150096513
ditert-butyl 5-(4-formylphenyl)-1,2,5-triazepane-1,2-dicarboxylate
CID 59531587
tert-butyl 4-[4-(2H-oxazet-4-yl)phenyl]piperazine-1-carboxylate
CID 142155750
tert-butyl 3-(1,1-dihydroxy-2-methyl-3-oxo-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate
CID 118382698
1-O-tert-butyl 2-O-methyl 4-ethenylpyrrole-1,2-dicarboxylate
CID 139497848
tert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate
CID 144819263
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
1-(3-ethenylphenyl)-4-methylpiperazine
CID 123546085
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168516136
tert-butyl 3-[2-(dimethylamino)ethyl]-5-formylindole-1-carboxylate
CID 19970899
tert-butyl 3-(1'-carbamoylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)indole-1-carboxylate
CID 135125222

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-ethenyl-3-[4-(4-methylpiperazin-1-yl)phenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-ethenyl-3-[4-(4-methylpiperazin-1-yl)phenyl]indole-1-carboxylate (CID 89494182) is tert-butyl 5-ethenyl-3-[4-(4-methylpiperazin-1-yl)phenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-ethenyl-3-[4-(4-methylpiperazin-1-yl)phenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-ethenyl-3-[4-(4-methylpiperazin-1-yl)phenyl]indole-1-carboxylate is C=Cc1ccc2c(c1)c(-c1ccc(N3CCN(C)CC3)cc1)cn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-ethenyl-3-[4-(4-methylpiperazin-1-yl)phenyl]indole-1-carboxylate?
The InChIKey is WXHGCUNDPRDKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-6-19-7-12-24-22(17-19)23(18-29(24)25(30)31-26(2,3)4)20-8-10-21(11-9-20)28-15-13-27(5)14-16-28/h6-12,17-18H,1,13-16H2,2-5H3.
What are the key properties of tert-butyl 5-ethenyl-3-[4-(4-methylpiperazin-1-yl)phenyl]indole-1-carboxylate?
tert-butyl 5-ethenyl-3-[4-(4-methylpiperazin-1-yl)phenyl]indole-1-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-ethenyl-3-[4-(4-methylpiperazin-1-yl)phenyl]indole-1-carboxylate is sourced from PubChem (CID 89494182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).