tert-butyl 3-[(E)-3-oxo-3-[3-(piperidine-1-carbonyl)anilino]prop-1-enyl]indole-1-carboxylate

C28H31N3O4 — CID 71547096

IUPACtert-butyl 3-[(E)-3-oxo-3-[3-(piperidine-1-carbonyl)anilino]prop-1-enyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(/C=C/C(=O)Nc2cccc(C(=O)N3CCCCC3)c2)c2ccccc21
InChIInChI=1S/C28H31N3O4/c1-28(2,3)35-27(34)31-19-21(23-12-5-6-13-24(23)31)14-15-25(32)29-22-11-9-10-20(18-22)26(33)30-16-7-4-8-17-30/h5-6,9-15,18-19H,4,7-8,16-17H2,1-3H3,(H,29,32)/b15-14+
InChIKeyFBWIDYADBFDPMX-CCEZHUSRSA-N
MW473.57 g/mol
LogP5.70
Rot. Bonds4

About tert-butyl 3-[(E)-3-oxo-3-[3-(piperidine-1-carbonyl)anilino]prop-1-enyl]indole-1-carboxylate

tert-butyl 3-[(E)-3-oxo-3-[3-(piperidine-1-carbonyl)anilino]prop-1-enyl]indole-1-carboxylate (PubChem CID 71547096) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is tert-butyl 3-[(E)-3-oxo-3-[3-(piperidine-1-carbonyl)anilino]prop-1-enyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(E)-3-oxo-3-[3-(piperidine-1-carbonyl)anilino]prop-1-enyl]indole-1-carboxylate
PubChem CID71547096
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Nametert-butyl 3-[(E)-3-oxo-3-[3-(piperidine-1-carbonyl)anilino]prop-1-enyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(/C=C/C(=O)Nc2cccc(C(=O)N3CCCCC3)c2)c2ccccc21
InChIInChI=1S/C28H31N3O4/c1-28(2,3)35-27(34)31-19-21(23-12-5-6-13-24(23)31)14-15-25(32)29-22-11-9-10-20(18-22)26(33)30-16-7-4-8-17-30/h5-6,9-15,18-19H,4,7-8,16-17H2,1-3H3,(H,29,32)/b15-14+
InChIKeyFBWIDYADBFDPMX-CCEZHUSRSA-N
XLogP5.70
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(E)-3-oxo-3-[3-(piperidine-1-carbonyl)anilino]prop-1-enyl]indole-1-carboxylate with MolForge

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Related Compounds

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(E)-3-(2-chlorophenyl)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
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tert-butyl 3-formylindole-1-carboxylate
CID 2764519
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tert-butyl 4-[3-(methylamino)benzoyl]piperazine-1-carboxylate
CID 166845071
tert-butyl 3-[(E)-3-[[(3-bromobenzoyl)amino]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate
CID 71468332
(E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 26159911
(E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 26159883
N-[3-(piperidine-1-carbonyl)phenyl]tetradecanamide
CID 54791960
tert-butyl 3-[(Z)-(formylhydrazinylidene)methyl]indole-1-carboxylate
CID 89097908
tert-butyl N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate
CID 55532756

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(E)-3-oxo-3-[3-(piperidine-1-carbonyl)anilino]prop-1-enyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(E)-3-oxo-3-[3-(piperidine-1-carbonyl)anilino]prop-1-enyl]indole-1-carboxylate (CID 71547096) is tert-butyl 3-[(E)-3-oxo-3-[3-(piperidine-1-carbonyl)anilino]prop-1-enyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(E)-3-oxo-3-[3-(piperidine-1-carbonyl)anilino]prop-1-enyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(E)-3-oxo-3-[3-(piperidine-1-carbonyl)anilino]prop-1-enyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(/C=C/C(=O)Nc2cccc(C(=O)N3CCCCC3)c2)c2ccccc21.
What is the InChIKey of tert-butyl 3-[(E)-3-oxo-3-[3-(piperidine-1-carbonyl)anilino]prop-1-enyl]indole-1-carboxylate?
The InChIKey is FBWIDYADBFDPMX-CCEZHUSRSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-28(2,3)35-27(34)31-19-21(23-12-5-6-13-24(23)31)14-15-25(32)29-22-11-9-10-20(18-22)26(33)30-16-7-4-8-17-30/h5-6,9-15,18-19H,4,7-8,16-17H2,1-3H3,(H,29,32)/b15-14+.
What are the key properties of tert-butyl 3-[(E)-3-oxo-3-[3-(piperidine-1-carbonyl)anilino]prop-1-enyl]indole-1-carboxylate?
tert-butyl 3-[(E)-3-oxo-3-[3-(piperidine-1-carbonyl)anilino]prop-1-enyl]indole-1-carboxylate has a molecular weight of 473.57 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(E)-3-oxo-3-[3-(piperidine-1-carbonyl)anilino]prop-1-enyl]indole-1-carboxylate is sourced from PubChem (CID 71547096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).