2-[1-(5-cyclopropyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-dihydroisoindole-5-carbonitrile

C23H20F3N3O — CID 90010678

IUPAC2-[1-(5-cyclopropyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-dihydroisoindole-5-carbonitrile
SMILESCc1cc(C2CC2)c(C(O)(N2Cc3ccc(C#N)cc3C2)C(F)(F)F)c2cc[nH]c12
InChIInChI=1S/C23H20F3N3O/c1-13-8-19(15-4-5-15)20(18-6-7-28-21(13)18)22(30,23(24,25)26)29-11-16-3-2-14(10-27)9-17(16)12-29/h2-3,6-9,15,28,30H,4-5,11-12H2,1H3
InChIKeyLWKWAYFMFZHQKQ-UHFFFAOYSA-N
MW411.43 g/mol
LogP4.95
Rot. Bonds3

About 2-[1-(5-cyclopropyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-dihydroisoindole-5-carbonitrile

2-[1-(5-cyclopropyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-dihydroisoindole-5-carbonitrile (PubChem CID 90010678) has the molecular formula C23H20F3N3O and a molecular weight of 411.43 g/mol. Its IUPAC name is 2-[1-(5-cyclopropyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-dihydroisoindole-5-carbonitrile.

Molecular Properties

Compound Name2-[1-(5-cyclopropyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-dihydroisoindole-5-carbonitrile
PubChem CID90010678
Molecular FormulaC23H20F3N3O
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name2-[1-(5-cyclopropyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-dihydroisoindole-5-carbonitrile
SMILESCc1cc(C2CC2)c(C(O)(N2Cc3ccc(C#N)cc3C2)C(F)(F)F)c2cc[nH]c12
InChIInChI=1S/C23H20F3N3O/c1-13-8-19(15-4-5-15)20(18-6-7-28-21(13)18)22(30,23(24,25)26)29-11-16-3-2-14(10-27)9-17(16)12-29/h2-3,6-9,15,28,30H,4-5,11-12H2,1H3
InChIKeyLWKWAYFMFZHQKQ-UHFFFAOYSA-N
XLogP4.95
TPSA63.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-cyclopropyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-dihydroisoindole-5-carbonitrile?
The IUPAC name of 2-[1-(5-cyclopropyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-dihydroisoindole-5-carbonitrile (CID 90010678) is 2-[1-(5-cyclopropyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-dihydroisoindole-5-carbonitrile.
What is the SMILES notation for 2-[1-(5-cyclopropyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-dihydroisoindole-5-carbonitrile?
The canonical SMILES for 2-[1-(5-cyclopropyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-dihydroisoindole-5-carbonitrile is Cc1cc(C2CC2)c(C(O)(N2Cc3ccc(C#N)cc3C2)C(F)(F)F)c2cc[nH]c12.
What is the InChIKey of 2-[1-(5-cyclopropyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-dihydroisoindole-5-carbonitrile?
The InChIKey is LWKWAYFMFZHQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O/c1-13-8-19(15-4-5-15)20(18-6-7-28-21(13)18)22(30,23(24,25)26)29-11-16-3-2-14(10-27)9-17(16)12-29/h2-3,6-9,15,28,30H,4-5,11-12H2,1H3.
What are the key properties of 2-[1-(5-cyclopropyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-dihydroisoindole-5-carbonitrile?
2-[1-(5-cyclopropyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-dihydroisoindole-5-carbonitrile has a molecular weight of 411.43 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-cyclopropyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-dihydroisoindole-5-carbonitrile is sourced from PubChem (CID 90010678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).