5-(1-butylpyrrolidin-3-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole

C25H27N3O3S — CID 15981376

IUPAC5-(1-butylpyrrolidin-3-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole
SMILESCCCCN1CCC(Oc2ccc3n[nH]c(S(=O)(=O)c4cccc5ccccc45)c3c2)C1
InChIInChI=1S/C25H27N3O3S/c1-2-3-14-28-15-13-20(17-28)31-19-11-12-23-22(16-19)25(27-26-23)32(29,30)24-10-6-8-18-7-4-5-9-21(18)24/h4-12,16,20H,2-3,13-15,17H2,1H3,(H,26,27)
InChIKeyVVMVGTCBFUKCKG-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.80
Rot. Bonds7

About 5-(1-butylpyrrolidin-3-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole

5-(1-butylpyrrolidin-3-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole (PubChem CID 15981376) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 5-(1-butylpyrrolidin-3-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole.

Molecular Properties

Compound Name5-(1-butylpyrrolidin-3-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole
PubChem CID15981376
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name5-(1-butylpyrrolidin-3-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole
SMILESCCCCN1CCC(Oc2ccc3n[nH]c(S(=O)(=O)c4cccc5ccccc45)c3c2)C1
InChIInChI=1S/C25H27N3O3S/c1-2-3-14-28-15-13-20(17-28)31-19-11-12-23-22(16-19)25(27-26-23)32(29,30)24-10-6-8-18-7-4-5-9-21(18)24/h4-12,16,20H,2-3,13-15,17H2,1H3,(H,26,27)
InChIKeyVVMVGTCBFUKCKG-UHFFFAOYSA-N
XLogP4.80
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-butylpyrrolidin-3-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole?
The IUPAC name of 5-(1-butylpyrrolidin-3-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole (CID 15981376) is 5-(1-butylpyrrolidin-3-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole.
What is the SMILES notation for 5-(1-butylpyrrolidin-3-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole?
The canonical SMILES for 5-(1-butylpyrrolidin-3-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole is CCCCN1CCC(Oc2ccc3n[nH]c(S(=O)(=O)c4cccc5ccccc45)c3c2)C1.
What is the InChIKey of 5-(1-butylpyrrolidin-3-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole?
The InChIKey is VVMVGTCBFUKCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-2-3-14-28-15-13-20(17-28)31-19-11-12-23-22(16-19)25(27-26-23)32(29,30)24-10-6-8-18-7-4-5-9-21(18)24/h4-12,16,20H,2-3,13-15,17H2,1H3,(H,26,27).
What are the key properties of 5-(1-butylpyrrolidin-3-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole?
5-(1-butylpyrrolidin-3-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole has a molecular weight of 449.58 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-butylpyrrolidin-3-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole is sourced from PubChem (CID 15981376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).