(8-benzoyloxy-3-tert-butyl-1,2,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]indol-7-yl) benzoate

C30H37NO4 — CID 170674253

IUPAC(8-benzoyloxy-3-tert-butyl-1,2,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]indol-7-yl) benzoate
SMILESCC(C)(C)N1CCC2C3CC(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)CC3CCC21
InChIInChI=1S/C30H37NO4/c1-30(2,3)31-17-16-23-24-19-27(35-29(33)21-12-8-5-9-13-21)26(18-22(24)14-15-25(23)31)34-28(32)20-10-6-4-7-11-20/h4-13,22-27H,14-19H2,1-3H3
InChIKeyYDSKQVOVYGJSRW-UHFFFAOYSA-N
MW475.63 g/mol
LogP5.75
Rot. Bonds4

About (8-benzoyloxy-3-tert-butyl-1,2,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]indol-7-yl) benzoate

(8-benzoyloxy-3-tert-butyl-1,2,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]indol-7-yl) benzoate (PubChem CID 170674253) has the molecular formula C30H37NO4 and a molecular weight of 475.63 g/mol. Its IUPAC name is (8-benzoyloxy-3-tert-butyl-1,2,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]indol-7-yl) benzoate.

Molecular Properties

Compound Name(8-benzoyloxy-3-tert-butyl-1,2,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]indol-7-yl) benzoate
PubChem CID170674253
Molecular FormulaC30H37NO4
Molecular Weight475.63 g/mol
Exact Mass475.27
IUPAC Name(8-benzoyloxy-3-tert-butyl-1,2,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]indol-7-yl) benzoate
SMILESCC(C)(C)N1CCC2C3CC(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)CC3CCC21
InChIInChI=1S/C30H37NO4/c1-30(2,3)31-17-16-23-24-19-27(35-29(33)21-12-8-5-9-13-21)26(18-22(24)14-15-25(23)31)34-28(32)20-10-6-4-7-11-20/h4-13,22-27H,14-19H2,1-3H3
InChIKeyYDSKQVOVYGJSRW-UHFFFAOYSA-N
XLogP5.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (8-benzoyloxy-3-tert-butyl-1,2,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]indol-7-yl) benzoate with MolForge

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(8-Benzoyloxy-2-tert-butyl-1,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]isoindol-7-yl) benzoate
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(8-Benzoyloxy-1-tert-butyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[g]indol-7-yl) benzoate
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Frequently Asked Questions

What is the IUPAC name of (8-benzoyloxy-3-tert-butyl-1,2,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]indol-7-yl) benzoate?
The IUPAC name of (8-benzoyloxy-3-tert-butyl-1,2,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]indol-7-yl) benzoate (CID 170674253) is (8-benzoyloxy-3-tert-butyl-1,2,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]indol-7-yl) benzoate.
What is the SMILES notation for (8-benzoyloxy-3-tert-butyl-1,2,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]indol-7-yl) benzoate?
The canonical SMILES for (8-benzoyloxy-3-tert-butyl-1,2,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]indol-7-yl) benzoate is CC(C)(C)N1CCC2C3CC(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)CC3CCC21.
What is the InChIKey of (8-benzoyloxy-3-tert-butyl-1,2,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]indol-7-yl) benzoate?
The InChIKey is YDSKQVOVYGJSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO4/c1-30(2,3)31-17-16-23-24-19-27(35-29(33)21-12-8-5-9-13-21)26(18-22(24)14-15-25(23)31)34-28(32)20-10-6-4-7-11-20/h4-13,22-27H,14-19H2,1-3H3.
What are the key properties of (8-benzoyloxy-3-tert-butyl-1,2,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]indol-7-yl) benzoate?
(8-benzoyloxy-3-tert-butyl-1,2,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]indol-7-yl) benzoate has a molecular weight of 475.63 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-benzoyloxy-3-tert-butyl-1,2,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]indol-7-yl) benzoate is sourced from PubChem (CID 170674253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).