1-[2-(cyclobutylmethyl)-4-methylindazol-5-yl]-3-(oxan-2-yl)propan-1-one

C21H28N2O2 — CID 157445442

IUPAC1-[2-(cyclobutylmethyl)-4-methylindazol-5-yl]-3-(oxan-2-yl)propan-1-one
SMILESCc1c(C(=O)CCC2CCCCO2)ccc2nn(CC3CCC3)cc12
InChIInChI=1S/C21H28N2O2/c1-15-18(21(24)11-8-17-7-2-3-12-25-17)9-10-20-19(15)14-23(22-20)13-16-5-4-6-16/h9-10,14,16-17H,2-8,11-13H2,1H3
InChIKeyBSDXCCHCQQZBGW-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.68
Rot. Bonds6

About 1-[2-(cyclobutylmethyl)-4-methylindazol-5-yl]-3-(oxan-2-yl)propan-1-one

1-[2-(cyclobutylmethyl)-4-methylindazol-5-yl]-3-(oxan-2-yl)propan-1-one (PubChem CID 157445442) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-[2-(cyclobutylmethyl)-4-methylindazol-5-yl]-3-(oxan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-(cyclobutylmethyl)-4-methylindazol-5-yl]-3-(oxan-2-yl)propan-1-one
PubChem CID157445442
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name1-[2-(cyclobutylmethyl)-4-methylindazol-5-yl]-3-(oxan-2-yl)propan-1-one
SMILESCc1c(C(=O)CCC2CCCCO2)ccc2nn(CC3CCC3)cc12
InChIInChI=1S/C21H28N2O2/c1-15-18(21(24)11-8-17-7-2-3-12-25-17)9-10-20-19(15)14-23(22-20)13-16-5-4-6-16/h9-10,14,16-17H,2-8,11-13H2,1H3
InChIKeyBSDXCCHCQQZBGW-UHFFFAOYSA-N
XLogP4.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-3-[(2S)-oxan-2-yl]propan-1-one
CID 160997712
1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-3-[(2R)-oxan-2-yl]propan-1-one
CID 160997713
1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-3-(1,4-dioxan-2-yl)propan-1-one
CID 157341417
3-[(2R)-1,4-dioxan-2-yl]-1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]propan-1-one;3-[(2S)-1,4-dioxan-2-yl]-1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]propan-1-one
CID 158495401
3-[(2R)-1,4-dioxan-2-yl]-1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]propan-1-one;3-[(2S)-1,4-dioxan-2-yl]-1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]propan-1-one;methane
CID 158215437
1-(4-methoxy-2-methylphenyl)-3-(oxan-2-yl)propan-1-one
CID 114965567
1-[2-[[1-(4-cyclopropylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
CID 160980692
1-(2,3-difluoro-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 107515192
1-[4-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-4-morpholin-4-ylbutan-1-one
CID 147285549
1-[2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylsulfonylbutan-1-one
CID 158682250
1-[2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-(cyclopropylmethoxy)butan-1-one
CID 157058657
1-(4-ethoxyphenyl)-3-(oxan-2-yl)propan-1-one
CID 63952921

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclobutylmethyl)-4-methylindazol-5-yl]-3-(oxan-2-yl)propan-1-one?
The IUPAC name of 1-[2-(cyclobutylmethyl)-4-methylindazol-5-yl]-3-(oxan-2-yl)propan-1-one (CID 157445442) is 1-[2-(cyclobutylmethyl)-4-methylindazol-5-yl]-3-(oxan-2-yl)propan-1-one.
What is the SMILES notation for 1-[2-(cyclobutylmethyl)-4-methylindazol-5-yl]-3-(oxan-2-yl)propan-1-one?
The canonical SMILES for 1-[2-(cyclobutylmethyl)-4-methylindazol-5-yl]-3-(oxan-2-yl)propan-1-one is Cc1c(C(=O)CCC2CCCCO2)ccc2nn(CC3CCC3)cc12.
What is the InChIKey of 1-[2-(cyclobutylmethyl)-4-methylindazol-5-yl]-3-(oxan-2-yl)propan-1-one?
The InChIKey is BSDXCCHCQQZBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-15-18(21(24)11-8-17-7-2-3-12-25-17)9-10-20-19(15)14-23(22-20)13-16-5-4-6-16/h9-10,14,16-17H,2-8,11-13H2,1H3.
What are the key properties of 1-[2-(cyclobutylmethyl)-4-methylindazol-5-yl]-3-(oxan-2-yl)propan-1-one?
1-[2-(cyclobutylmethyl)-4-methylindazol-5-yl]-3-(oxan-2-yl)propan-1-one has a molecular weight of 340.47 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclobutylmethyl)-4-methylindazol-5-yl]-3-(oxan-2-yl)propan-1-one is sourced from PubChem (CID 157445442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).