(4-methoxynaphthalen-1-yl)-[1-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)indol-3-yl]methanone

C25H25NO2 — CID 154735117

IUPAC(4-methoxynaphthalen-1-yl)-[1-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)indol-3-yl]methanone
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])Cn1cc(C(=O)c2ccc(OC)c3ccccc23)c2ccccc21
InChIInChI=1S/C25H25NO2/c1-3-4-9-16-26-17-22(19-11-7-8-13-23(19)26)25(27)21-14-15-24(28-2)20-12-6-5-10-18(20)21/h5-8,10-15,17H,3-4,9,16H2,1-2H3/i1D3,3D2,4D2,9D2
InChIKeyUBMPKJKGUQDHRM-ZYWCKPJZSA-N
MW380.53 g/mol
LogP6.22
Rot. Bonds8

About (4-methoxynaphthalen-1-yl)-[1-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)indol-3-yl]methanone

(4-methoxynaphthalen-1-yl)-[1-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)indol-3-yl]methanone (PubChem CID 154735117) has the molecular formula C25H25NO2 and a molecular weight of 380.53 g/mol. Its IUPAC name is (4-methoxynaphthalen-1-yl)-[1-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)indol-3-yl]methanone.

Molecular Properties

Compound Name(4-methoxynaphthalen-1-yl)-[1-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)indol-3-yl]methanone
PubChem CID154735117
Molecular FormulaC25H25NO2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Name(4-methoxynaphthalen-1-yl)-[1-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)indol-3-yl]methanone
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])Cn1cc(C(=O)c2ccc(OC)c3ccccc23)c2ccccc21
InChIInChI=1S/C25H25NO2/c1-3-4-9-16-26-17-22(19-11-7-8-13-23(19)26)25(27)21-14-15-24(28-2)20-12-6-5-10-18(20)21/h5-8,10-15,17H,3-4,9,16H2,1-2H3/i1D3,3D2,4D2,9D2
InChIKeyUBMPKJKGUQDHRM-ZYWCKPJZSA-N
XLogP6.22
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-methoxynaphthalen-1-yl)-[1-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)indol-3-yl]methanone?
The IUPAC name of (4-methoxynaphthalen-1-yl)-[1-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)indol-3-yl]methanone (CID 154735117) is (4-methoxynaphthalen-1-yl)-[1-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)indol-3-yl]methanone.
What is the SMILES notation for (4-methoxynaphthalen-1-yl)-[1-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)indol-3-yl]methanone?
The canonical SMILES for (4-methoxynaphthalen-1-yl)-[1-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)indol-3-yl]methanone is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])Cn1cc(C(=O)c2ccc(OC)c3ccccc23)c2ccccc21.
What is the InChIKey of (4-methoxynaphthalen-1-yl)-[1-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)indol-3-yl]methanone?
The InChIKey is UBMPKJKGUQDHRM-ZYWCKPJZSA-N. The full InChI is InChI=1S/C25H25NO2/c1-3-4-9-16-26-17-22(19-11-7-8-13-23(19)26)25(27)21-14-15-24(28-2)20-12-6-5-10-18(20)21/h5-8,10-15,17H,3-4,9,16H2,1-2H3/i1D3,3D2,4D2,9D2.
What are the key properties of (4-methoxynaphthalen-1-yl)-[1-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)indol-3-yl]methanone?
(4-methoxynaphthalen-1-yl)-[1-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)indol-3-yl]methanone has a molecular weight of 380.53 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxynaphthalen-1-yl)-[1-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)indol-3-yl]methanone is sourced from PubChem (CID 154735117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).