[2-methyl-1-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)indol-3-yl]-naphthalen-1-ylmethanone

C25H25NO — CID 169442717

IUPAC[2-methyl-1-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)indol-3-yl]-naphthalen-1-ylmethanone
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])n1c(C)c(C(=O)c2cccc3ccccc23)c2ccccc21
InChIInChI=1S/C25H25NO/c1-3-4-9-17-26-18(2)24(22-14-7-8-16-23(22)26)25(27)21-15-10-12-19-11-5-6-13-20(19)21/h5-8,10-16H,3-4,9,17H2,1-2H3/i1D3,3D2,4D2,9D2,17D2
InChIKeyIBBNKINXTRKICJ-ANVOKOLHSA-N
MW366.55 g/mol
LogP6.52
Rot. Bonds7

About [2-methyl-1-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)indol-3-yl]-naphthalen-1-ylmethanone

[2-methyl-1-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)indol-3-yl]-naphthalen-1-ylmethanone (PubChem CID 169442717) has the molecular formula C25H25NO and a molecular weight of 366.55 g/mol. Its IUPAC name is [2-methyl-1-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)indol-3-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[2-methyl-1-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)indol-3-yl]-naphthalen-1-ylmethanone
PubChem CID169442717
Molecular FormulaC25H25NO
Molecular Weight366.55 g/mol
Exact Mass366.26
IUPAC Name[2-methyl-1-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)indol-3-yl]-naphthalen-1-ylmethanone
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])n1c(C)c(C(=O)c2cccc3ccccc23)c2ccccc21
InChIInChI=1S/C25H25NO/c1-3-4-9-17-26-18(2)24(22-14-7-8-16-23(22)26)25(27)21-15-10-12-19-11-5-6-13-20(19)21/h5-8,10-16H,3-4,9,17H2,1-2H3/i1D3,3D2,4D2,9D2,17D2
InChIKeyIBBNKINXTRKICJ-ANVOKOLHSA-N
XLogP6.52
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)indol-3-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [2-methyl-1-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)indol-3-yl]-naphthalen-1-ylmethanone (CID 169442717) is [2-methyl-1-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)indol-3-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [2-methyl-1-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)indol-3-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [2-methyl-1-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)indol-3-yl]-naphthalen-1-ylmethanone is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])n1c(C)c(C(=O)c2cccc3ccccc23)c2ccccc21.
What is the InChIKey of [2-methyl-1-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)indol-3-yl]-naphthalen-1-ylmethanone?
The InChIKey is IBBNKINXTRKICJ-ANVOKOLHSA-N. The full InChI is InChI=1S/C25H25NO/c1-3-4-9-17-26-18(2)24(22-14-7-8-16-23(22)26)25(27)21-15-10-12-19-11-5-6-13-20(19)21/h5-8,10-16H,3-4,9,17H2,1-2H3/i1D3,3D2,4D2,9D2,17D2.
What are the key properties of [2-methyl-1-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)indol-3-yl]-naphthalen-1-ylmethanone?
[2-methyl-1-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)indol-3-yl]-naphthalen-1-ylmethanone has a molecular weight of 366.55 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)indol-3-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 169442717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).