2-[2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1H-indole-3-carbonitrile

C25H25F3N2O — CID 24748961

IUPAC2-[2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1H-indole-3-carbonitrile
SMILESCCC1(CC(O)(Cc2[nH]c3ccccc3c2C#N)C(F)(F)F)CCCc2ccccc21
InChIInChI=1S/C25H25F3N2O/c1-2-23(13-7-9-17-8-3-5-11-20(17)23)16-24(31,25(26,27)28)14-22-19(15-29)18-10-4-6-12-21(18)30-22/h3-6,8,10-12,30-31H,2,7,9,13-14,16H2,1H3
InChIKeyCUMVJZLXAHCFDC-UHFFFAOYSA-N
MW426.48 g/mol
LogP5.95
Rot. Bonds5

About 2-[2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1H-indole-3-carbonitrile

2-[2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1H-indole-3-carbonitrile (PubChem CID 24748961) has the molecular formula C25H25F3N2O and a molecular weight of 426.48 g/mol. Its IUPAC name is 2-[2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name2-[2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1H-indole-3-carbonitrile
PubChem CID24748961
Molecular FormulaC25H25F3N2O
Molecular Weight426.48 g/mol
Exact Mass426.19
IUPAC Name2-[2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1H-indole-3-carbonitrile
SMILESCCC1(CC(O)(Cc2[nH]c3ccccc3c2C#N)C(F)(F)F)CCCc2ccccc21
InChIInChI=1S/C25H25F3N2O/c1-2-23(13-7-9-17-8-3-5-11-20(17)23)16-24(31,25(26,27)28)14-22-19(15-29)18-10-4-6-12-21(18)30-22/h3-6,8,10-12,30-31H,2,7,9,13-14,16H2,1H3
InChIKeyCUMVJZLXAHCFDC-UHFFFAOYSA-N
XLogP5.95
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1H-indole-3-carbonitrile?
The IUPAC name of 2-[2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1H-indole-3-carbonitrile (CID 24748961) is 2-[2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1H-indole-3-carbonitrile.
What is the SMILES notation for 2-[2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1H-indole-3-carbonitrile?
The canonical SMILES for 2-[2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1H-indole-3-carbonitrile is CCC1(CC(O)(Cc2[nH]c3ccccc3c2C#N)C(F)(F)F)CCCc2ccccc21.
What is the InChIKey of 2-[2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1H-indole-3-carbonitrile?
The InChIKey is CUMVJZLXAHCFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O/c1-2-23(13-7-9-17-8-3-5-11-20(17)23)16-24(31,25(26,27)28)14-22-19(15-29)18-10-4-6-12-21(18)30-22/h3-6,8,10-12,30-31H,2,7,9,13-14,16H2,1H3.
What are the key properties of 2-[2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1H-indole-3-carbonitrile?
2-[2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1H-indole-3-carbonitrile has a molecular weight of 426.48 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1H-indole-3-carbonitrile is sourced from PubChem (CID 24748961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).