methyl 3-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)propanoate

C21H18N2O4S — CID 68679834

IUPACmethyl 3-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)propanoate
SMILESCOC(=O)CCc1ccc2n[nH]c(S(=O)(=O)c3cccc4ccccc34)c2c1
InChIInChI=1S/C21H18N2O4S/c1-27-20(24)12-10-14-9-11-18-17(13-14)21(23-22-18)28(25,26)19-8-4-6-15-5-2-3-7-16(15)19/h2-9,11,13H,10,12H2,1H3,(H,22,23)
InChIKeyYMUIPEBYNDUDLT-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.65
Rot. Bonds5

About methyl 3-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)propanoate

methyl 3-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)propanoate (PubChem CID 68679834) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is methyl 3-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)propanoate
PubChem CID68679834
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Namemethyl 3-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)propanoate
SMILESCOC(=O)CCc1ccc2n[nH]c(S(=O)(=O)c3cccc4ccccc34)c2c1
InChIInChI=1S/C21H18N2O4S/c1-27-20(24)12-10-14-9-11-18-17(13-14)21(23-22-18)28(25,26)19-8-4-6-15-5-2-3-7-16(15)19/h2-9,11,13H,10,12H2,1H3,(H,22,23)
InChIKeyYMUIPEBYNDUDLT-UHFFFAOYSA-N
XLogP3.65
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-naphthalen-1-ylsulfonyl-5-(piperidin-4-ylmethyl)-2H-indazole
CID 143426591
methyl 3-(8-aminonaphthalen-2-yl)propanoate
CID 167495420
tert-butyl N-[1-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)amino]-1-oxopropan-2-yl]carbamate
CID 58812138
4-methyl-4-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)hexan-1-amine
CID 90743906
N,N-dimethyl-4-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]butan-1-amine
CID 68679888
6-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]hexan-3-amine
CID 69137588
3-naphthalen-1-ylsulfonyl-5-(4-pyrrolidin-1-ylbutoxy)-2H-indazole
CID 68679898
5-(2-azidoethoxy)-3-naphthalen-1-ylsulfonyl-2H-indazole
CID 58812086
N-(3-naphthalen-1-ylsulfonyl-2H-indazol-6-yl)-3-piperidin-1-ylpropanamide
CID 53323436
N-(3-naphthalen-1-ylsulfonyl-2H-indazol-6-yl)-3-piperidin-1-ylpropanamide;hydrochloride
CID 53323435
3-naphthalen-1-ylsulfonyl-5-(3-piperidin-1-ylpropoxy)-2H-indazole;hydrochloride
CID 68681311
5-(1-butylpiperidin-4-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole;hydrochloride
CID 68690371

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)propanoate?
The IUPAC name of methyl 3-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)propanoate (CID 68679834) is methyl 3-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)propanoate.
What is the SMILES notation for methyl 3-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)propanoate?
The canonical SMILES for methyl 3-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)propanoate is COC(=O)CCc1ccc2n[nH]c(S(=O)(=O)c3cccc4ccccc34)c2c1.
What is the InChIKey of methyl 3-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)propanoate?
The InChIKey is YMUIPEBYNDUDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-27-20(24)12-10-14-9-11-18-17(13-14)21(23-22-18)28(25,26)19-8-4-6-15-5-2-3-7-16(15)19/h2-9,11,13H,10,12H2,1H3,(H,22,23).
What are the key properties of methyl 3-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)propanoate?
methyl 3-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)propanoate has a molecular weight of 394.45 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)propanoate is sourced from PubChem (CID 68679834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).