(5aR,9aS)-6,6,9a-trimethyl-2,4,5,5a,8,9-hexahydrobenzo[g]indol-7-one

C15H21NO — CID 167703918

IUPAC(5aR,9aS)-6,6,9a-trimethyl-2,4,5,5a,8,9-hexahydrobenzo[g]indol-7-one
SMILESCC1(C)C(=O)CC[C@]2(C)C3=NCC=C3CC[C@@H]12
InChIInChI=1S/C15H21NO/c1-14(2)11-5-4-10-7-9-16-13(10)15(11,3)8-6-12(14)17/h7,11H,4-6,8-9H2,1-3H3/t11-,15-/m0/s1
InChIKeyTZPNCOCDZLRURD-NHYWBVRUSA-N
MW231.34 g/mol
LogP3.17
Rot. Bonds

About (5aR,9aS)-6,6,9a-trimethyl-2,4,5,5a,8,9-hexahydrobenzo[g]indol-7-one

(5aR,9aS)-6,6,9a-trimethyl-2,4,5,5a,8,9-hexahydrobenzo[g]indol-7-one (PubChem CID 167703918) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is (5aR,9aS)-6,6,9a-trimethyl-2,4,5,5a,8,9-hexahydrobenzo[g]indol-7-one.

Molecular Properties

Compound Name(5aR,9aS)-6,6,9a-trimethyl-2,4,5,5a,8,9-hexahydrobenzo[g]indol-7-one
PubChem CID167703918
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name(5aR,9aS)-6,6,9a-trimethyl-2,4,5,5a,8,9-hexahydrobenzo[g]indol-7-one
SMILESCC1(C)C(=O)CC[C@]2(C)C3=NCC=C3CC[C@@H]12
InChIInChI=1S/C15H21NO/c1-14(2)11-5-4-10-7-9-16-13(10)15(11,3)8-6-12(14)17/h7,11H,4-6,8-9H2,1-3H3/t11-,15-/m0/s1
InChIKeyTZPNCOCDZLRURD-NHYWBVRUSA-N
XLogP3.17
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-6,6,9a-trimethyl-2,4,5,5a,8,9-hexahydrobenzo[g]indol-7-one?
The IUPAC name of (5aR,9aS)-6,6,9a-trimethyl-2,4,5,5a,8,9-hexahydrobenzo[g]indol-7-one (CID 167703918) is (5aR,9aS)-6,6,9a-trimethyl-2,4,5,5a,8,9-hexahydrobenzo[g]indol-7-one.
What is the SMILES notation for (5aR,9aS)-6,6,9a-trimethyl-2,4,5,5a,8,9-hexahydrobenzo[g]indol-7-one?
The canonical SMILES for (5aR,9aS)-6,6,9a-trimethyl-2,4,5,5a,8,9-hexahydrobenzo[g]indol-7-one is CC1(C)C(=O)CC[C@]2(C)C3=NCC=C3CC[C@@H]12.
What is the InChIKey of (5aR,9aS)-6,6,9a-trimethyl-2,4,5,5a,8,9-hexahydrobenzo[g]indol-7-one?
The InChIKey is TZPNCOCDZLRURD-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H21NO/c1-14(2)11-5-4-10-7-9-16-13(10)15(11,3)8-6-12(14)17/h7,11H,4-6,8-9H2,1-3H3/t11-,15-/m0/s1.
What are the key properties of (5aR,9aS)-6,6,9a-trimethyl-2,4,5,5a,8,9-hexahydrobenzo[g]indol-7-one?
(5aR,9aS)-6,6,9a-trimethyl-2,4,5,5a,8,9-hexahydrobenzo[g]indol-7-one has a molecular weight of 231.34 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-6,6,9a-trimethyl-2,4,5,5a,8,9-hexahydrobenzo[g]indol-7-one is sourced from PubChem (CID 167703918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).