tert-butyl 4-[4-chloro-2-[(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]piperidine-1-carboxylate

C25H26Cl2N2O4 — CID 70204549

IUPACtert-butyl 4-[4-chloro-2-[(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(Cl)cc2C=C2C(=O)Nc3cc(Cl)ccc32)CC1
InChIInChI=1S/C25H26Cl2N2O4/c1-25(2,3)33-24(31)29-10-8-18(9-11-29)32-22-7-5-16(26)12-15(22)13-20-19-6-4-17(27)14-21(19)28-23(20)30/h4-7,12-14,18H,8-11H2,1-3H3,(H,28,30)
InChIKeyLYYJHZMEZSAWJK-UHFFFAOYSA-N
MW489.40 g/mol
LogP6.26
Rot. Bonds3

About tert-butyl 4-[4-chloro-2-[(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-chloro-2-[(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]piperidine-1-carboxylate (PubChem CID 70204549) has the molecular formula C25H26Cl2N2O4 and a molecular weight of 489.40 g/mol. Its IUPAC name is tert-butyl 4-[4-chloro-2-[(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-chloro-2-[(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]piperidine-1-carboxylate
PubChem CID70204549
Molecular FormulaC25H26Cl2N2O4
Molecular Weight489.40 g/mol
Exact Mass488.13
IUPAC Nametert-butyl 4-[4-chloro-2-[(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(Cl)cc2C=C2C(=O)Nc3cc(Cl)ccc32)CC1
InChIInChI=1S/C25H26Cl2N2O4/c1-25(2,3)33-24(31)29-10-8-18(9-11-29)32-22-7-5-16(26)12-15(22)13-20-19-6-4-17(27)14-21(19)28-23(20)30/h4-7,12-14,18H,8-11H2,1-3H3,(H,28,30)
InChIKeyLYYJHZMEZSAWJK-UHFFFAOYSA-N
XLogP6.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.40
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-chloro-2-[(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(7-methyl-1-oxo-2,3-dihydroisoindol-4-yl)oxy]piperidine-1-carboxylate
CID 143189497
tert-butyl 4-(5-amino-2-chlorophenoxy)piperidine-1-carboxylate
CID 171833683
tert-butyl 4-[2-[(4-chloro-2-fluorophenyl)methyl]phenoxy]piperidine-1-carboxylate
CID 167388812
tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate
CID 159393378
tert-butyl 4-(4-amino-2-propan-2-ylphenoxy)piperidine-1-carboxylate
CID 18542592
tert-butyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate
CID 66640665
6-chloro-3-[(5-chloro-2-iodophenyl)methylidene]-1H-indol-2-one
CID 71028321
tert-butyl 4-(2-amino-6-fluorophenoxy)piperidine-1-carboxylate
CID 53255951
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 4-(3-chloro-2-fluoro-5-methylphenoxy)piperidine-1-carboxylate
CID 118359717
tert-butyl 4-(6-chloro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)piperidine-1-carboxylate
CID 58793946
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-chloro-2-[(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-chloro-2-[(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]piperidine-1-carboxylate (CID 70204549) is tert-butyl 4-[4-chloro-2-[(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-chloro-2-[(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-chloro-2-[(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(Cl)cc2C=C2C(=O)Nc3cc(Cl)ccc32)CC1.
What is the InChIKey of tert-butyl 4-[4-chloro-2-[(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]piperidine-1-carboxylate?
The InChIKey is LYYJHZMEZSAWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O4/c1-25(2,3)33-24(31)29-10-8-18(9-11-29)32-22-7-5-16(26)12-15(22)13-20-19-6-4-17(27)14-21(19)28-23(20)30/h4-7,12-14,18H,8-11H2,1-3H3,(H,28,30).
What are the key properties of tert-butyl 4-[4-chloro-2-[(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-chloro-2-[(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 489.40 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-chloro-2-[(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 70204549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).