tert-butyl 7,8-dibenzoyloxy-1,2,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]indole-3-carboxylate

C31H37NO6 — CID 170673958

IUPACtert-butyl 7,8-dibenzoyloxy-1,2,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2C3CC(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)CC3CCC21
InChIInChI=1S/C31H37NO6/c1-31(2,3)38-30(35)32-17-16-23-24-19-27(37-29(34)21-12-8-5-9-13-21)26(18-22(24)14-15-25(23)32)36-28(33)20-10-6-4-7-11-20/h4-13,22-27H,14-19H2,1-3H3
InChIKeyZVDDDCUDELNDML-UHFFFAOYSA-N
MW519.64 g/mol
LogP5.88
Rot. Bonds4

About tert-butyl 7,8-dibenzoyloxy-1,2,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]indole-3-carboxylate

tert-butyl 7,8-dibenzoyloxy-1,2,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]indole-3-carboxylate (PubChem CID 170673958) has the molecular formula C31H37NO6 and a molecular weight of 519.64 g/mol. Its IUPAC name is tert-butyl 7,8-dibenzoyloxy-1,2,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7,8-dibenzoyloxy-1,2,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]indole-3-carboxylate
PubChem CID170673958
Molecular FormulaC31H37NO6
Molecular Weight519.64 g/mol
Exact Mass519.26
IUPAC Nametert-butyl 7,8-dibenzoyloxy-1,2,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2C3CC(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)CC3CCC21
InChIInChI=1S/C31H37NO6/c1-31(2,3)38-30(35)32-17-16-23-24-19-27(37-29(34)21-12-8-5-9-13-21)26(18-22(24)14-15-25(23)32)36-28(33)20-10-6-4-7-11-20/h4-13,22-27H,14-19H2,1-3H3
InChIKeyZVDDDCUDELNDML-UHFFFAOYSA-N
XLogP5.88
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7,8-dibenzoyloxy-1,2,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]indole-3-carboxylate?
The IUPAC name of tert-butyl 7,8-dibenzoyloxy-1,2,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]indole-3-carboxylate (CID 170673958) is tert-butyl 7,8-dibenzoyloxy-1,2,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]indole-3-carboxylate.
What is the SMILES notation for tert-butyl 7,8-dibenzoyloxy-1,2,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]indole-3-carboxylate?
The canonical SMILES for tert-butyl 7,8-dibenzoyloxy-1,2,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]indole-3-carboxylate is CC(C)(C)OC(=O)N1CCC2C3CC(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)CC3CCC21.
What is the InChIKey of tert-butyl 7,8-dibenzoyloxy-1,2,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]indole-3-carboxylate?
The InChIKey is ZVDDDCUDELNDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO6/c1-31(2,3)38-30(35)32-17-16-23-24-19-27(37-29(34)21-12-8-5-9-13-21)26(18-22(24)14-15-25(23)32)36-28(33)20-10-6-4-7-11-20/h4-13,22-27H,14-19H2,1-3H3.
What are the key properties of tert-butyl 7,8-dibenzoyloxy-1,2,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]indole-3-carboxylate?
tert-butyl 7,8-dibenzoyloxy-1,2,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]indole-3-carboxylate has a molecular weight of 519.64 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7,8-dibenzoyloxy-1,2,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]indole-3-carboxylate is sourced from PubChem (CID 170673958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).