2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2-oxoethyl)azetidin-3-yl]oxyindazole-6-carbonitrile

C24H23N5O4S — CID 176667406

IUPAC2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2-oxoethyl)azetidin-3-yl]oxyindazole-6-carbonitrile
SMILESCc1cc(S(C)(=O)=O)c(Cn2cc3ccc(C#N)c(OC4CN(CC=O)C4)c3n2)c2cc[nH]c12
InChIInChI=1S/C24H23N5O4S/c1-15-9-21(34(2,31)32)20(19-5-6-26-22(15)19)14-29-11-17-4-3-16(10-25)24(23(17)27-29)33-18-12-28(13-18)7-8-30/h3-6,8-9,11,18,26H,7,12-14H2,1-2H3
InChIKeyWXKOLTWZBURZOU-UHFFFAOYSA-N
MW477.55 g/mol
LogP2.41
Rot. Bonds7

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

2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2-oxoethyl)azetidin-3-yl]oxyindazole-6-carbonitrile (PubChem CID 176667406) has the molecular formula C24H23N5O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is 2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2-oxoethyl)azetidin-3-yl]oxyindazole-6-carbonitrile.

Molecular Properties

Compound Name2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2-oxoethyl)azetidin-3-yl]oxyindazole-6-carbonitrile
PubChem CID176667406
Molecular FormulaC24H23N5O4S
Molecular Weight477.55 g/mol
Exact Mass477.15
IUPAC Name2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2-oxoethyl)azetidin-3-yl]oxyindazole-6-carbonitrile
SMILESCc1cc(S(C)(=O)=O)c(Cn2cc3ccc(C#N)c(OC4CN(CC=O)C4)c3n2)c2cc[nH]c12
InChIInChI=1S/C24H23N5O4S/c1-15-9-21(34(2,31)32)20(19-5-6-26-22(15)19)14-29-11-17-4-3-16(10-25)24(23(17)27-29)33-18-12-28(13-18)7-8-30/h3-6,8-9,11,18,26H,7,12-14H2,1-2H3
InChIKeyWXKOLTWZBURZOU-UHFFFAOYSA-N
XLogP2.41
TPSA121.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2-oxoethyl)azetidin-3-yl]oxyindazole-6-carbonitrile?
The IUPAC name of 2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2-oxoethyl)azetidin-3-yl]oxyindazole-6-carbonitrile (CID 176667406) is 2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2-oxoethyl)azetidin-3-yl]oxyindazole-6-carbonitrile.
What is the SMILES notation for 2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2-oxoethyl)azetidin-3-yl]oxyindazole-6-carbonitrile?
The canonical SMILES for 2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2-oxoethyl)azetidin-3-yl]oxyindazole-6-carbonitrile is Cc1cc(S(C)(=O)=O)c(Cn2cc3ccc(C#N)c(OC4CN(CC=O)C4)c3n2)c2cc[nH]c12.
What is the InChIKey of 2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2-oxoethyl)azetidin-3-yl]oxyindazole-6-carbonitrile?
The InChIKey is WXKOLTWZBURZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4S/c1-15-9-21(34(2,31)32)20(19-5-6-26-22(15)19)14-29-11-17-4-3-16(10-25)24(23(17)27-29)33-18-12-28(13-18)7-8-30/h3-6,8-9,11,18,26H,7,12-14H2,1-2H3.
What are the key properties of 2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2-oxoethyl)azetidin-3-yl]oxyindazole-6-carbonitrile?
2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2-oxoethyl)azetidin-3-yl]oxyindazole-6-carbonitrile has a molecular weight of 477.55 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2-oxoethyl)azetidin-3-yl]oxyindazole-6-carbonitrile is sourced from PubChem (CID 176667406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).