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

C30H37NO4 — CID 170673887

IUPAC(7-benzoyloxy-1-tert-butyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]indol-6-yl) benzoate
SMILESCC(C)(C)N1CCC2CC3CC(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)CC3CC21
InChIInChI=1S/C30H37NO4/c1-30(2,3)31-15-14-22-16-23-18-26(34-28(32)20-10-6-4-7-11-20)27(19-24(23)17-25(22)31)35-29(33)21-12-8-5-9-13-21/h4-13,22-27H,14-19H2,1-3H3
InChIKeyZWAPTYYCQXIYNM-UHFFFAOYSA-N
MW475.63 g/mol
LogP5.75
Rot. Bonds4

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

(7-benzoyloxy-1-tert-butyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]indol-6-yl) benzoate (PubChem CID 170673887) has the molecular formula C30H37NO4 and a molecular weight of 475.63 g/mol. Its IUPAC name is (7-benzoyloxy-1-tert-butyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]indol-6-yl) benzoate.

Molecular Properties

Compound Name(7-benzoyloxy-1-tert-butyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]indol-6-yl) benzoate
PubChem CID170673887
Molecular FormulaC30H37NO4
Molecular Weight475.63 g/mol
Exact Mass475.27
IUPAC Name(7-benzoyloxy-1-tert-butyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]indol-6-yl) benzoate
SMILESCC(C)(C)N1CCC2CC3CC(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)CC3CC21
InChIInChI=1S/C30H37NO4/c1-30(2,3)31-15-14-22-16-23-18-26(34-28(32)20-10-6-4-7-11-20)27(19-24(23)17-25(22)31)35-29(33)21-12-8-5-9-13-21/h4-13,22-27H,14-19H2,1-3H3
InChIKeyZWAPTYYCQXIYNM-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 (7-benzoyloxy-1-tert-butyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]indol-6-yl) benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (7-benzoyloxy-1-tert-butyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]indol-6-yl) benzoate?
The IUPAC name of (7-benzoyloxy-1-tert-butyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]indol-6-yl) benzoate (CID 170673887) is (7-benzoyloxy-1-tert-butyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]indol-6-yl) benzoate.
What is the SMILES notation for (7-benzoyloxy-1-tert-butyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]indol-6-yl) benzoate?
The canonical SMILES for (7-benzoyloxy-1-tert-butyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]indol-6-yl) benzoate is CC(C)(C)N1CCC2CC3CC(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)CC3CC21.
What is the InChIKey of (7-benzoyloxy-1-tert-butyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]indol-6-yl) benzoate?
The InChIKey is ZWAPTYYCQXIYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO4/c1-30(2,3)31-15-14-22-16-23-18-26(34-28(32)20-10-6-4-7-11-20)27(19-24(23)17-25(22)31)35-29(33)21-12-8-5-9-13-21/h4-13,22-27H,14-19H2,1-3H3.
What are the key properties of (7-benzoyloxy-1-tert-butyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]indol-6-yl) benzoate?
(7-benzoyloxy-1-tert-butyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]indol-6-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 (7-benzoyloxy-1-tert-butyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]indol-6-yl) benzoate is sourced from PubChem (CID 170673887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).