tert-butyl 2-[2-(1-benzoyl-2-oxo-3-prop-2-enoxycarbonylpiperidin-3-yl)ethyl]indole-1-carboxylate

C31H34N2O6 — CID 102132313

IUPACtert-butyl 2-[2-(1-benzoyl-2-oxo-3-prop-2-enoxycarbonylpiperidin-3-yl)ethyl]indole-1-carboxylate
SMILESC=CCOC(=O)C1(CCc2cc3ccccc3n2C(=O)OC(C)(C)C)CCCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C31H34N2O6/c1-5-20-38-28(36)31(17-11-19-32(27(31)35)26(34)22-12-7-6-8-13-22)18-16-24-21-23-14-9-10-15-25(23)33(24)29(37)39-30(2,3)4/h5-10,12-15,21H,1,11,16-20H2,2-4H3
InChIKeyPVDSYURIXQHSMN-UHFFFAOYSA-N
MW530.62 g/mol
LogP5.54
Rot. Bonds7

About tert-butyl 2-[2-(1-benzoyl-2-oxo-3-prop-2-enoxycarbonylpiperidin-3-yl)ethyl]indole-1-carboxylate

tert-butyl 2-[2-(1-benzoyl-2-oxo-3-prop-2-enoxycarbonylpiperidin-3-yl)ethyl]indole-1-carboxylate (PubChem CID 102132313) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is tert-butyl 2-[2-(1-benzoyl-2-oxo-3-prop-2-enoxycarbonylpiperidin-3-yl)ethyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(1-benzoyl-2-oxo-3-prop-2-enoxycarbonylpiperidin-3-yl)ethyl]indole-1-carboxylate
PubChem CID102132313
Molecular FormulaC31H34N2O6
Molecular Weight530.62 g/mol
Exact Mass530.24
IUPAC Nametert-butyl 2-[2-(1-benzoyl-2-oxo-3-prop-2-enoxycarbonylpiperidin-3-yl)ethyl]indole-1-carboxylate
SMILESC=CCOC(=O)C1(CCc2cc3ccccc3n2C(=O)OC(C)(C)C)CCCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C31H34N2O6/c1-5-20-38-28(36)31(17-11-19-32(27(31)35)26(34)22-12-7-6-8-13-22)18-16-24-21-23-14-9-10-15-25(23)33(24)29(37)39-30(2,3)4/h5-10,12-15,21H,1,11,16-20H2,2-4H3
InChIKeyPVDSYURIXQHSMN-UHFFFAOYSA-N
XLogP5.54
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(1-benzoyl-2-oxo-3-prop-2-enoxycarbonylpiperidin-3-yl)ethyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(1-benzoyl-2-oxo-3-prop-2-enoxycarbonylpiperidin-3-yl)ethyl]indole-1-carboxylate (CID 102132313) is tert-butyl 2-[2-(1-benzoyl-2-oxo-3-prop-2-enoxycarbonylpiperidin-3-yl)ethyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(1-benzoyl-2-oxo-3-prop-2-enoxycarbonylpiperidin-3-yl)ethyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(1-benzoyl-2-oxo-3-prop-2-enoxycarbonylpiperidin-3-yl)ethyl]indole-1-carboxylate is C=CCOC(=O)C1(CCc2cc3ccccc3n2C(=O)OC(C)(C)C)CCCN(C(=O)c2ccccc2)C1=O.
What is the InChIKey of tert-butyl 2-[2-(1-benzoyl-2-oxo-3-prop-2-enoxycarbonylpiperidin-3-yl)ethyl]indole-1-carboxylate?
The InChIKey is PVDSYURIXQHSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O6/c1-5-20-38-28(36)31(17-11-19-32(27(31)35)26(34)22-12-7-6-8-13-22)18-16-24-21-23-14-9-10-15-25(23)33(24)29(37)39-30(2,3)4/h5-10,12-15,21H,1,11,16-20H2,2-4H3.
What are the key properties of tert-butyl 2-[2-(1-benzoyl-2-oxo-3-prop-2-enoxycarbonylpiperidin-3-yl)ethyl]indole-1-carboxylate?
tert-butyl 2-[2-(1-benzoyl-2-oxo-3-prop-2-enoxycarbonylpiperidin-3-yl)ethyl]indole-1-carboxylate has a molecular weight of 530.62 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(1-benzoyl-2-oxo-3-prop-2-enoxycarbonylpiperidin-3-yl)ethyl]indole-1-carboxylate is sourced from PubChem (CID 102132313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).