1,3,4a,5-tetramethyl-3,3a,4,5,6,7-hexahydrobenzo[f]indol-2-one

C16H23NO — CID 141000321

IUPAC1,3,4a,5-tetramethyl-3,3a,4,5,6,7-hexahydrobenzo[f]indol-2-one
SMILESCC1C(=O)N(C)C2=CC3=CCCC(C)C3(C)CC21
InChIInChI=1S/C16H23NO/c1-10-6-5-7-12-8-14-13(9-16(10,12)3)11(2)15(18)17(14)4/h7-8,10-11,13H,5-6,9H2,1-4H3
InChIKeyXNDNONOOZNLUOQ-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.36
Rot. Bonds

About 1,3,4a,5-tetramethyl-3,3a,4,5,6,7-hexahydrobenzo[f]indol-2-one

1,3,4a,5-tetramethyl-3,3a,4,5,6,7-hexahydrobenzo[f]indol-2-one (PubChem CID 141000321) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 1,3,4a,5-tetramethyl-3,3a,4,5,6,7-hexahydrobenzo[f]indol-2-one.

Molecular Properties

Compound Name1,3,4a,5-tetramethyl-3,3a,4,5,6,7-hexahydrobenzo[f]indol-2-one
PubChem CID141000321
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name1,3,4a,5-tetramethyl-3,3a,4,5,6,7-hexahydrobenzo[f]indol-2-one
SMILESCC1C(=O)N(C)C2=CC3=CCCC(C)C3(C)CC21
InChIInChI=1S/C16H23NO/c1-10-6-5-7-12-8-14-13(9-16(10,12)3)11(2)15(18)17(14)4/h7-8,10-11,13H,5-6,9H2,1-4H3
InChIKeyXNDNONOOZNLUOQ-UHFFFAOYSA-N
XLogP3.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3,4a,5-tetramethyl-3,3a,4,5,6,7-hexahydrobenzo[f]indol-2-one?
The IUPAC name of 1,3,4a,5-tetramethyl-3,3a,4,5,6,7-hexahydrobenzo[f]indol-2-one (CID 141000321) is 1,3,4a,5-tetramethyl-3,3a,4,5,6,7-hexahydrobenzo[f]indol-2-one.
What is the SMILES notation for 1,3,4a,5-tetramethyl-3,3a,4,5,6,7-hexahydrobenzo[f]indol-2-one?
The canonical SMILES for 1,3,4a,5-tetramethyl-3,3a,4,5,6,7-hexahydrobenzo[f]indol-2-one is CC1C(=O)N(C)C2=CC3=CCCC(C)C3(C)CC21.
What is the InChIKey of 1,3,4a,5-tetramethyl-3,3a,4,5,6,7-hexahydrobenzo[f]indol-2-one?
The InChIKey is XNDNONOOZNLUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-10-6-5-7-12-8-14-13(9-16(10,12)3)11(2)15(18)17(14)4/h7-8,10-11,13H,5-6,9H2,1-4H3.
What are the key properties of 1,3,4a,5-tetramethyl-3,3a,4,5,6,7-hexahydrobenzo[f]indol-2-one?
1,3,4a,5-tetramethyl-3,3a,4,5,6,7-hexahydrobenzo[f]indol-2-one has a molecular weight of 245.37 g/mol, XLogP of 3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4a,5-tetramethyl-3,3a,4,5,6,7-hexahydrobenzo[f]indol-2-one is sourced from PubChem (CID 141000321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).