[1-(2,2,3,3,4,4,4-heptadeuteriobutyl)indol-3-yl]-naphthalen-1-ylmethanone

C23H21NO — CID 53394763

IUPAC[1-(2,2,3,3,4,4,4-heptadeuteriobutyl)indol-3-yl]-naphthalen-1-ylmethanone
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])Cn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIInChI=1S/C23H21NO/c1-2-3-15-24-16-21(19-12-6-7-14-22(19)24)23(25)20-13-8-10-17-9-4-5-11-18(17)20/h4-14,16H,2-3,15H2,1H3/i1D3,2D2,3D2
InChIKeyVCHHHSMPMLNVGS-NCKGIQLSSA-N
MW334.47 g/mol
LogP5.83
Rot. Bonds6

About [1-(2,2,3,3,4,4,4-heptadeuteriobutyl)indol-3-yl]-naphthalen-1-ylmethanone

[1-(2,2,3,3,4,4,4-heptadeuteriobutyl)indol-3-yl]-naphthalen-1-ylmethanone (PubChem CID 53394763) has the molecular formula C23H21NO and a molecular weight of 334.47 g/mol. Its IUPAC name is [1-(2,2,3,3,4,4,4-heptadeuteriobutyl)indol-3-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[1-(2,2,3,3,4,4,4-heptadeuteriobutyl)indol-3-yl]-naphthalen-1-ylmethanone
PubChem CID53394763
Molecular FormulaC23H21NO
Molecular Weight334.47 g/mol
Exact Mass334.21
IUPAC Name[1-(2,2,3,3,4,4,4-heptadeuteriobutyl)indol-3-yl]-naphthalen-1-ylmethanone
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])Cn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIInChI=1S/C23H21NO/c1-2-3-15-24-16-21(19-12-6-7-14-22(19)24)23(25)20-13-8-10-17-9-4-5-11-18(17)20/h4-14,16H,2-3,15H2,1H3/i1D3,2D2,3D2
InChIKeyVCHHHSMPMLNVGS-NCKGIQLSSA-N
XLogP5.83
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.47
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(5-aminopentyl)indol-3-yl]-naphthalen-1-ylmethanone
CID 155516632
[1-(5-hydroxyhexyl)indol-3-yl]-naphthalen-1-ylmethanone
CID 117065193
[1-[(3S)-3-chloropentyl]indol-3-yl]-naphthalen-1-ylmethanone
CID 125181380
[1-(5-fluoro-4-hydroxypentyl)indol-3-yl]-naphthalen-1-ylmethanone
CID 91713112
ethyl 4-[3-(naphthalene-1-carbonyl)indol-1-yl]butanoate
CID 72948236
[2-methyl-1-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)indol-3-yl]-naphthalen-1-ylmethanone
CID 169442717
(1-butylindol-3-yl)-naphthalen-1-ylmethanone;(4-chloronaphthalen-1-yl)-(1-pentylindol-3-yl)methanone;naphthalen-1-yl-(1-pentylindol-3-yl)methanone
CID 159355298
[1-(2-fluoropentyl)indol-3-yl]-naphthalen-1-ylmethanone
CID 132989243
naphthalen-1-yl-(1-phenylindol-3-yl)methanone
CID 175269480
[1-[(4-methylmorpholin-3-yl)methyl]indol-3-yl]-naphthalen-1-ylmethanone;hydrochloride
CID 18968769
(8-chloronaphthalen-1-yl)-(1-pentylindol-3-yl)methanone
CID 71463154
[1-[(3-fluorophenyl)methyl]indol-3-yl]-naphthalen-1-ylmethanone
CID 134811800

Frequently Asked Questions

What is the IUPAC name of [1-(2,2,3,3,4,4,4-heptadeuteriobutyl)indol-3-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [1-(2,2,3,3,4,4,4-heptadeuteriobutyl)indol-3-yl]-naphthalen-1-ylmethanone (CID 53394763) is [1-(2,2,3,3,4,4,4-heptadeuteriobutyl)indol-3-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [1-(2,2,3,3,4,4,4-heptadeuteriobutyl)indol-3-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [1-(2,2,3,3,4,4,4-heptadeuteriobutyl)indol-3-yl]-naphthalen-1-ylmethanone is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])Cn1cc(C(=O)c2cccc3ccccc23)c2ccccc21.
What is the InChIKey of [1-(2,2,3,3,4,4,4-heptadeuteriobutyl)indol-3-yl]-naphthalen-1-ylmethanone?
The InChIKey is VCHHHSMPMLNVGS-NCKGIQLSSA-N. The full InChI is InChI=1S/C23H21NO/c1-2-3-15-24-16-21(19-12-6-7-14-22(19)24)23(25)20-13-8-10-17-9-4-5-11-18(17)20/h4-14,16H,2-3,15H2,1H3/i1D3,2D2,3D2.
What are the key properties of [1-(2,2,3,3,4,4,4-heptadeuteriobutyl)indol-3-yl]-naphthalen-1-ylmethanone?
[1-(2,2,3,3,4,4,4-heptadeuteriobutyl)indol-3-yl]-naphthalen-1-ylmethanone has a molecular weight of 334.47 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2,3,3,4,4,4-heptadeuteriobutyl)indol-3-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 53394763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).