2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-(thietan-3-yloxy)indazole-6-carbonitrile

C22H20N4O2S — CID 176667459

IUPAC2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-(thietan-3-yloxy)indazole-6-carbonitrile
SMILESCOc1cc(C)c2[nH]ccc2c1Cn1cc2ccc(C#N)c(OC3CSC3)c2n1
InChIInChI=1S/C22H20N4O2S/c1-13-7-19(27-2)18(17-5-6-24-20(13)17)10-26-9-15-4-3-14(8-23)22(21(15)25-26)28-16-11-29-12-16/h3-7,9,16,24H,10-12H2,1-2H3
InChIKeyQOBUNRZHAPZSBN-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.25
Rot. Bonds5

About 2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-(thietan-3-yloxy)indazole-6-carbonitrile

2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-(thietan-3-yloxy)indazole-6-carbonitrile (PubChem CID 176667459) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-(thietan-3-yloxy)indazole-6-carbonitrile.

Molecular Properties

Compound Name2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-(thietan-3-yloxy)indazole-6-carbonitrile
PubChem CID176667459
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-(thietan-3-yloxy)indazole-6-carbonitrile
SMILESCOc1cc(C)c2[nH]ccc2c1Cn1cc2ccc(C#N)c(OC3CSC3)c2n1
InChIInChI=1S/C22H20N4O2S/c1-13-7-19(27-2)18(17-5-6-24-20(13)17)10-26-9-15-4-3-14(8-23)22(21(15)25-26)28-16-11-29-12-16/h3-7,9,16,24H,10-12H2,1-2H3
InChIKeyQOBUNRZHAPZSBN-UHFFFAOYSA-N
XLogP4.25
TPSA75.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-[[(1R,4R,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile
CID 176667258
2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-morpholin-4-ylindazole-6-carbonitrile
CID 176667468
ethane;7-(3-hydroxycyclobutyl)oxy-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile
CID 176667266
2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2-oxoethyl)azetidin-3-yl]oxyindazole-6-carbonitrile
CID 176667406
ethane;2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile
CID 176667298
trans-(1S,2S)-2-[(R)-[6-cyano-7-(3-morpholin-4-ylcyclobutyl)oxyindazol-2-yl]-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]cyclopropane-1-carboxylic acid
CID 176667423
3-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-4-yl]propanenitrile
CID 170975574
2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1H-indole-5-carbonitrile
CID 141393467
4-[(4-cyclopropyl-4-methylpiperidin-1-yl)methyl]-5-methoxy-7-methyl-1H-indole
CID 174347955
benzoic acid;4-[(4-cyclopropylpiperidin-1-yl)methyl]-5-methoxy-7-methyl-1H-indole
CID 166158520
2-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-4-methyl-1,3-thiazole
CID 141439639
5-methoxy-7-methyl-4-(piperazin-1-ylmethyl)-1H-indole;methyl benzoate
CID 166460978

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-(thietan-3-yloxy)indazole-6-carbonitrile?
The IUPAC name of 2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-(thietan-3-yloxy)indazole-6-carbonitrile (CID 176667459) is 2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-(thietan-3-yloxy)indazole-6-carbonitrile.
What is the SMILES notation for 2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-(thietan-3-yloxy)indazole-6-carbonitrile?
The canonical SMILES for 2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-(thietan-3-yloxy)indazole-6-carbonitrile is COc1cc(C)c2[nH]ccc2c1Cn1cc2ccc(C#N)c(OC3CSC3)c2n1.
What is the InChIKey of 2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-(thietan-3-yloxy)indazole-6-carbonitrile?
The InChIKey is QOBUNRZHAPZSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-13-7-19(27-2)18(17-5-6-24-20(13)17)10-26-9-15-4-3-14(8-23)22(21(15)25-26)28-16-11-29-12-16/h3-7,9,16,24H,10-12H2,1-2H3.
What are the key properties of 2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-(thietan-3-yloxy)indazole-6-carbonitrile?
2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-(thietan-3-yloxy)indazole-6-carbonitrile has a molecular weight of 404.50 g/mol, XLogP of 4.25, 5 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-(thietan-3-yloxy)indazole-6-carbonitrile is sourced from PubChem (CID 176667459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).