2-[[5-(difluoromethoxy)-7-methyl-1H-indol-4-yl]-hydroxymethyl]-1,3-dihydroisoindole-5-carbonitrile

C20H17F2N3O2 — CID 90010335

IUPAC2-[[5-(difluoromethoxy)-7-methyl-1H-indol-4-yl]-hydroxymethyl]-1,3-dihydroisoindole-5-carbonitrile
SMILESCc1cc(OC(F)F)c(C(O)N2Cc3ccc(C#N)cc3C2)c2cc[nH]c12
InChIInChI=1S/C20H17F2N3O2/c1-11-6-16(27-20(21)22)17(15-4-5-24-18(11)15)19(26)25-9-13-3-2-12(8-23)7-14(13)10-25/h2-7,19-20,24,26H,9-10H2,1H3
InChIKeyYZFJXWQVUUNSDB-UHFFFAOYSA-N
MW369.37 g/mol
LogP3.96
Rot. Bonds4

About 2-[[5-(difluoromethoxy)-7-methyl-1H-indol-4-yl]-hydroxymethyl]-1,3-dihydroisoindole-5-carbonitrile

2-[[5-(difluoromethoxy)-7-methyl-1H-indol-4-yl]-hydroxymethyl]-1,3-dihydroisoindole-5-carbonitrile (PubChem CID 90010335) has the molecular formula C20H17F2N3O2 and a molecular weight of 369.37 g/mol. Its IUPAC name is 2-[[5-(difluoromethoxy)-7-methyl-1H-indol-4-yl]-hydroxymethyl]-1,3-dihydroisoindole-5-carbonitrile.

Molecular Properties

Compound Name2-[[5-(difluoromethoxy)-7-methyl-1H-indol-4-yl]-hydroxymethyl]-1,3-dihydroisoindole-5-carbonitrile
PubChem CID90010335
Molecular FormulaC20H17F2N3O2
Molecular Weight369.37 g/mol
Exact Mass369.13
IUPAC Name2-[[5-(difluoromethoxy)-7-methyl-1H-indol-4-yl]-hydroxymethyl]-1,3-dihydroisoindole-5-carbonitrile
SMILESCc1cc(OC(F)F)c(C(O)N2Cc3ccc(C#N)cc3C2)c2cc[nH]c12
InChIInChI=1S/C20H17F2N3O2/c1-11-6-16(27-20(21)22)17(15-4-5-24-18(11)15)19(26)25-9-13-3-2-12(8-23)7-14(13)10-25/h2-7,19-20,24,26H,9-10H2,1H3
InChIKeyYZFJXWQVUUNSDB-UHFFFAOYSA-N
XLogP3.96
TPSA72.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1,3-dihydroisoindole-5-carbonitrile
CID 90010402
2-[(5-ethenyl-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile
CID 90011016
2-[1-hydroxy-1-[7-methyl-5-(2-methylpropyl)-1H-indol-4-yl]ethyl]-1,3-dihydroisoindole-5-carbonitrile
CID 90010844
ethane;2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile;2-methylprop-2-enenitrile;methyl thiohypoiodite;sulfanyl trifluoromethanesulfonate
CID 176667470
2-[1-(2,2-dihydroxyethylamino)-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 123549971
2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1H-indole-5-carbonitrile
CID 141393467
2-[2,2,2-trifluoro-1-hydroxy-1-[5-[(R)-hydroxy(methylamino)methyl]-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
CID 90057030
2-[1-(5,7-dimethyl-1H-indol-4-yl)propyl]-3H-benzimidazole-5-carbonitrile
CID 147943521
2-[1-methoxy-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 71812266
2-[dimethylamino-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 90057383
carbonic acid;2-[1-(5-methoxy-7-methyl-1H-indol-4-yl)cyclopropyl]-3H-benzimidazole-5-carbonitrile
CID 126713644
2-[1-[amino(dihydroxy)methoxy]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 123440574

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(difluoromethoxy)-7-methyl-1H-indol-4-yl]-hydroxymethyl]-1,3-dihydroisoindole-5-carbonitrile?
The IUPAC name of 2-[[5-(difluoromethoxy)-7-methyl-1H-indol-4-yl]-hydroxymethyl]-1,3-dihydroisoindole-5-carbonitrile (CID 90010335) is 2-[[5-(difluoromethoxy)-7-methyl-1H-indol-4-yl]-hydroxymethyl]-1,3-dihydroisoindole-5-carbonitrile.
What is the SMILES notation for 2-[[5-(difluoromethoxy)-7-methyl-1H-indol-4-yl]-hydroxymethyl]-1,3-dihydroisoindole-5-carbonitrile?
The canonical SMILES for 2-[[5-(difluoromethoxy)-7-methyl-1H-indol-4-yl]-hydroxymethyl]-1,3-dihydroisoindole-5-carbonitrile is Cc1cc(OC(F)F)c(C(O)N2Cc3ccc(C#N)cc3C2)c2cc[nH]c12.
What is the InChIKey of 2-[[5-(difluoromethoxy)-7-methyl-1H-indol-4-yl]-hydroxymethyl]-1,3-dihydroisoindole-5-carbonitrile?
The InChIKey is YZFJXWQVUUNSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O2/c1-11-6-16(27-20(21)22)17(15-4-5-24-18(11)15)19(26)25-9-13-3-2-12(8-23)7-14(13)10-25/h2-7,19-20,24,26H,9-10H2,1H3.
What are the key properties of 2-[[5-(difluoromethoxy)-7-methyl-1H-indol-4-yl]-hydroxymethyl]-1,3-dihydroisoindole-5-carbonitrile?
2-[[5-(difluoromethoxy)-7-methyl-1H-indol-4-yl]-hydroxymethyl]-1,3-dihydroisoindole-5-carbonitrile has a molecular weight of 369.37 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(difluoromethoxy)-7-methyl-1H-indol-4-yl]-hydroxymethyl]-1,3-dihydroisoindole-5-carbonitrile is sourced from PubChem (CID 90010335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).