ethane;7-(3-hydroxycyclobutyl)oxy-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile

C25H28N4O4S — CID 176667266

IUPACethane;7-(3-hydroxycyclobutyl)oxy-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile
SMILESCC.Cc1cc(S(C)(=O)=O)c(Cn2cc3ccc(C#N)c(OC4CC(O)C4)c3n2)c2cc[nH]c12
InChIInChI=1S/C23H22N4O4S.C2H6/c1-13-7-20(32(2,29)30)19(18-5-6-25-21(13)18)12-27-11-15-4-3-14(10-24)23(22(15)26-27)31-17-8-16(28)9-17;1-2/h3-7,11,16-17,25,28H,8-9,12H2,1-2H3;1-2H3
InChIKeyBNFHOACEEQVYBZ-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.08
Rot. Bonds5

About ethane;7-(3-hydroxycyclobutyl)oxy-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile

ethane;7-(3-hydroxycyclobutyl)oxy-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile (PubChem CID 176667266) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is ethane;7-(3-hydroxycyclobutyl)oxy-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile.

Molecular Properties

Compound Nameethane;7-(3-hydroxycyclobutyl)oxy-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile
PubChem CID176667266
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Nameethane;7-(3-hydroxycyclobutyl)oxy-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile
SMILESCC.Cc1cc(S(C)(=O)=O)c(Cn2cc3ccc(C#N)c(OC4CC(O)C4)c3n2)c2cc[nH]c12
InChIInChI=1S/C23H22N4O4S.C2H6/c1-13-7-20(32(2,29)30)19(18-5-6-25-21(13)18)12-27-11-15-4-3-14(10-24)23(22(15)26-27)31-17-8-16(28)9-17;1-2/h3-7,11,16-17,25,28H,8-9,12H2,1-2H3;1-2H3
InChIKeyBNFHOACEEQVYBZ-UHFFFAOYSA-N
XLogP4.08
TPSA121.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethane;7-(3-hydroxycyclobutyl)oxy-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile?
The IUPAC name of ethane;7-(3-hydroxycyclobutyl)oxy-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile (CID 176667266) is ethane;7-(3-hydroxycyclobutyl)oxy-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile.
What is the SMILES notation for ethane;7-(3-hydroxycyclobutyl)oxy-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile?
The canonical SMILES for ethane;7-(3-hydroxycyclobutyl)oxy-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile is CC.Cc1cc(S(C)(=O)=O)c(Cn2cc3ccc(C#N)c(OC4CC(O)C4)c3n2)c2cc[nH]c12.
What is the InChIKey of ethane;7-(3-hydroxycyclobutyl)oxy-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile?
The InChIKey is BNFHOACEEQVYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S.C2H6/c1-13-7-20(32(2,29)30)19(18-5-6-25-21(13)18)12-27-11-15-4-3-14(10-24)23(22(15)26-27)31-17-8-16(28)9-17;1-2/h3-7,11,16-17,25,28H,8-9,12H2,1-2H3;1-2H3.
What are the key properties of ethane;7-(3-hydroxycyclobutyl)oxy-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile?
ethane;7-(3-hydroxycyclobutyl)oxy-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile has a molecular weight of 480.59 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-(3-hydroxycyclobutyl)oxy-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile is sourced from PubChem (CID 176667266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).