2-[2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-methyl-1H-indole-6-carbonitrile

C26H27F3N2O — CID 24749047

IUPAC2-[2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-methyl-1H-indole-6-carbonitrile
SMILESCCC1(CC(O)(Cc2cc3c(C)cc(C#N)cc3[nH]2)C(F)(F)F)CCCc2ccccc21
InChIInChI=1S/C26H27F3N2O/c1-3-24(10-6-8-19-7-4-5-9-22(19)24)16-25(32,26(27,28)29)14-20-13-21-17(2)11-18(15-30)12-23(21)31-20/h4-5,7,9,11-13,31-32H,3,6,8,10,14,16H2,1-2H3
InChIKeyREOSGJSLYJEKCA-UHFFFAOYSA-N
MW440.51 g/mol
LogP6.26
Rot. Bonds5

About 2-[2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-methyl-1H-indole-6-carbonitrile

2-[2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-methyl-1H-indole-6-carbonitrile (PubChem CID 24749047) has the molecular formula C26H27F3N2O and a molecular weight of 440.51 g/mol. Its IUPAC name is 2-[2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-methyl-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name2-[2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-methyl-1H-indole-6-carbonitrile
PubChem CID24749047
Molecular FormulaC26H27F3N2O
Molecular Weight440.51 g/mol
Exact Mass440.21
IUPAC Name2-[2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-methyl-1H-indole-6-carbonitrile
SMILESCCC1(CC(O)(Cc2cc3c(C)cc(C#N)cc3[nH]2)C(F)(F)F)CCCc2ccccc21
InChIInChI=1S/C26H27F3N2O/c1-3-24(10-6-8-19-7-4-5-9-22(19)24)16-25(32,26(27,28)29)14-20-13-21-17(2)11-18(15-30)12-23(21)31-20/h4-5,7,9,11-13,31-32H,3,6,8,10,14,16H2,1-2H3
InChIKeyREOSGJSLYJEKCA-UHFFFAOYSA-N
XLogP6.26
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 56.26
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]-4-methyl-1H-indole-6-carbonitrile?
The IUPAC name of 2-[2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-methyl-1H-indole-6-carbonitrile (CID 24749047) is 2-[2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-methyl-1H-indole-6-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]-4-methyl-1H-indole-6-carbonitrile?
The canonical SMILES for 2-[2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-methyl-1H-indole-6-carbonitrile is CCC1(CC(O)(Cc2cc3c(C)cc(C#N)cc3[nH]2)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]-4-methyl-1H-indole-6-carbonitrile?
The InChIKey is REOSGJSLYJEKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O/c1-3-24(10-6-8-19-7-4-5-9-22(19)24)16-25(32,26(27,28)29)14-20-13-21-17(2)11-18(15-30)12-23(21)31-20/h4-5,7,9,11-13,31-32H,3,6,8,10,14,16H2,1-2H3.
What are the key properties of 2-[2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-methyl-1H-indole-6-carbonitrile?
2-[2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-methyl-1H-indole-6-carbonitrile has a molecular weight of 440.51 g/mol, XLogP of 6.26, 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]-4-methyl-1H-indole-6-carbonitrile is sourced from PubChem (CID 24749047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).