2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile

C24H22F3N5O2 — CID 176667300

IUPAC2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile
SMILESCOc1cc(C)c2[nH]ccc2c1Cn1cc2ccc(C#N)c(OC3CN(CC(F)(F)F)C3)c2n1
InChIInChI=1S/C24H22F3N5O2/c1-14-7-20(33-2)19(18-5-6-29-21(14)18)12-32-9-16-4-3-15(8-28)23(22(16)30-32)34-17-10-31(11-17)13-24(25,26)27/h3-7,9,17,29H,10-13H2,1-2H3
InChIKeyRLQPIEZMBZTUIG-UHFFFAOYSA-N
MW469.47 g/mol
LogP4.38
Rot. Bonds6

About 2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile

2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile (PubChem CID 176667300) has the molecular formula C24H22F3N5O2 and a molecular weight of 469.47 g/mol. Its IUPAC name is 2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile.

Molecular Properties

Compound Name2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile
PubChem CID176667300
Molecular FormulaC24H22F3N5O2
Molecular Weight469.47 g/mol
Exact Mass469.17
IUPAC Name2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile
SMILESCOc1cc(C)c2[nH]ccc2c1Cn1cc2ccc(C#N)c(OC3CN(CC(F)(F)F)C3)c2n1
InChIInChI=1S/C24H22F3N5O2/c1-14-7-20(33-2)19(18-5-6-29-21(14)18)12-32-9-16-4-3-15(8-28)23(22(16)30-32)34-17-10-31(11-17)13-24(25,26)27/h3-7,9,17,29H,10-13H2,1-2H3
InChIKeyRLQPIEZMBZTUIG-UHFFFAOYSA-N
XLogP4.38
TPSA79.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile?
The IUPAC name of 2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile (CID 176667300) is 2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile.
What is the SMILES notation for 2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile?
The canonical SMILES for 2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile is COc1cc(C)c2[nH]ccc2c1Cn1cc2ccc(C#N)c(OC3CN(CC(F)(F)F)C3)c2n1.
What is the InChIKey of 2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile?
The InChIKey is RLQPIEZMBZTUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O2/c1-14-7-20(33-2)19(18-5-6-29-21(14)18)12-32-9-16-4-3-15(8-28)23(22(16)30-32)34-17-10-31(11-17)13-24(25,26)27/h3-7,9,17,29H,10-13H2,1-2H3.
What are the key properties of 2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile?
2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile has a molecular weight of 469.47 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile is sourced from PubChem (CID 176667300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).