3-naphthalen-1-ylsulfonyl-5-(4-pyrrolidin-1-ylbutoxy)-2H-indazole

C25H27N3O3S — CID 68679898

IUPAC3-naphthalen-1-ylsulfonyl-5-(4-pyrrolidin-1-ylbutoxy)-2H-indazole
SMILESO=S(=O)(c1cccc2ccccc12)c1[nH]nc2ccc(OCCCCN3CCCC3)cc12
InChIInChI=1S/C25H27N3O3S/c29-32(30,24-11-7-9-19-8-1-2-10-21(19)24)25-22-18-20(12-13-23(22)26-27-25)31-17-6-5-16-28-14-3-4-15-28/h1-2,7-13,18H,3-6,14-17H2,(H,26,27)
InChIKeyFEPZFVMKSRZBPE-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.80
Rot. Bonds8

About 3-naphthalen-1-ylsulfonyl-5-(4-pyrrolidin-1-ylbutoxy)-2H-indazole

3-naphthalen-1-ylsulfonyl-5-(4-pyrrolidin-1-ylbutoxy)-2H-indazole (PubChem CID 68679898) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 3-naphthalen-1-ylsulfonyl-5-(4-pyrrolidin-1-ylbutoxy)-2H-indazole.

Molecular Properties

Compound Name3-naphthalen-1-ylsulfonyl-5-(4-pyrrolidin-1-ylbutoxy)-2H-indazole
PubChem CID68679898
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name3-naphthalen-1-ylsulfonyl-5-(4-pyrrolidin-1-ylbutoxy)-2H-indazole
SMILESO=S(=O)(c1cccc2ccccc12)c1[nH]nc2ccc(OCCCCN3CCCC3)cc12
InChIInChI=1S/C25H27N3O3S/c29-32(30,24-11-7-9-19-8-1-2-10-21(19)24)25-22-18-20(12-13-23(22)26-27-25)31-17-6-5-16-28-14-3-4-15-28/h1-2,7-13,18H,3-6,14-17H2,(H,26,27)
InChIKeyFEPZFVMKSRZBPE-UHFFFAOYSA-N
XLogP4.80
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-1-ylsulfonyl-5-(4-pyrrolidin-1-ylbutoxy)-2H-indazole?
The IUPAC name of 3-naphthalen-1-ylsulfonyl-5-(4-pyrrolidin-1-ylbutoxy)-2H-indazole (CID 68679898) is 3-naphthalen-1-ylsulfonyl-5-(4-pyrrolidin-1-ylbutoxy)-2H-indazole.
What is the SMILES notation for 3-naphthalen-1-ylsulfonyl-5-(4-pyrrolidin-1-ylbutoxy)-2H-indazole?
The canonical SMILES for 3-naphthalen-1-ylsulfonyl-5-(4-pyrrolidin-1-ylbutoxy)-2H-indazole is O=S(=O)(c1cccc2ccccc12)c1[nH]nc2ccc(OCCCCN3CCCC3)cc12.
What is the InChIKey of 3-naphthalen-1-ylsulfonyl-5-(4-pyrrolidin-1-ylbutoxy)-2H-indazole?
The InChIKey is FEPZFVMKSRZBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c29-32(30,24-11-7-9-19-8-1-2-10-21(19)24)25-22-18-20(12-13-23(22)26-27-25)31-17-6-5-16-28-14-3-4-15-28/h1-2,7-13,18H,3-6,14-17H2,(H,26,27).
What are the key properties of 3-naphthalen-1-ylsulfonyl-5-(4-pyrrolidin-1-ylbutoxy)-2H-indazole?
3-naphthalen-1-ylsulfonyl-5-(4-pyrrolidin-1-ylbutoxy)-2H-indazole has a molecular weight of 449.58 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-1-ylsulfonyl-5-(4-pyrrolidin-1-ylbutoxy)-2H-indazole is sourced from PubChem (CID 68679898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).