butanal;5-(1-butylpyrrolidin-3-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole;methane;3-naphthalen-1-ylsulfonyl-5-pyrrolidin-3-yloxy-2H-indazole;hydrochloride

C51H59ClN6O7S2 — CID 158720066

IUPACbutanal;5-(1-butylpyrrolidin-3-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole;methane;3-naphthalen-1-ylsulfonyl-5-pyrrolidin-3-yloxy-2H-indazole;hydrochloride
SMILESC.CCCC=O.CCCCN1CCC(Oc2ccc3n[nH]c(S(=O)(=O)c4cccc5ccccc45)c3c2)C1.Cl.O=S(=O)(c1cccc2ccccc12)c1[nH]nc2ccc(OC3CCNC3)cc12
InChIInChI=1S/C25H27N3O3S.C21H19N3O3S.C4H8O.CH4.ClH/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;25-28(26,20-7-3-5-14-4-1-2-6-17(14)20)21-18-12-15(8-9-19(18)23-24-21)27-16-10-11-22-13-16;1-2-3-4-5;;/h4-12,16,20H,2-3,13-15,17H2,1H3,(H,26,27);1-9,12,16,22H,10-11,13H2,(H,23,24);4H,2-3H2,1H3;1H4;1H
InChIKeyPHNMLWKHICTAEG-UHFFFAOYSA-N
MW967.65 g/mol
LogP10.14
Rot. Bonds13

About butanal;5-(1-butylpyrrolidin-3-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole;methane;3-naphthalen-1-ylsulfonyl-5-pyrrolidin-3-yloxy-2H-indazole;hydrochloride

butanal;5-(1-butylpyrrolidin-3-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole;methane;3-naphthalen-1-ylsulfonyl-5-pyrrolidin-3-yloxy-2H-indazole;hydrochloride (PubChem CID 158720066) has the molecular formula C51H59ClN6O7S2 and a molecular weight of 967.65 g/mol. Its IUPAC name is butanal;5-(1-butylpyrrolidin-3-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole;methane;3-naphthalen-1-ylsulfonyl-5-pyrrolidin-3-yloxy-2H-indazole;hydrochloride.

Molecular Properties

Compound Namebutanal;5-(1-butylpyrrolidin-3-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole;methane;3-naphthalen-1-ylsulfonyl-5-pyrrolidin-3-yloxy-2H-indazole;hydrochloride
PubChem CID158720066
Molecular FormulaC51H59ClN6O7S2
Molecular Weight967.65 g/mol
Exact Mass966.36
IUPAC Namebutanal;5-(1-butylpyrrolidin-3-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole;methane;3-naphthalen-1-ylsulfonyl-5-pyrrolidin-3-yloxy-2H-indazole;hydrochloride
SMILESC.CCCC=O.CCCCN1CCC(Oc2ccc3n[nH]c(S(=O)(=O)c4cccc5ccccc45)c3c2)C1.Cl.O=S(=O)(c1cccc2ccccc12)c1[nH]nc2ccc(OC3CCNC3)cc12
InChIInChI=1S/C25H27N3O3S.C21H19N3O3S.C4H8O.CH4.ClH/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;25-28(26,20-7-3-5-14-4-1-2-6-17(14)20)21-18-12-15(8-9-19(18)23-24-21)27-16-10-11-22-13-16;1-2-3-4-5;;/h4-12,16,20H,2-3,13-15,17H2,1H3,(H,26,27);1-9,12,16,22H,10-11,13H2,(H,23,24);4H,2-3H2,1H3;1H4;1H
InChIKeyPHNMLWKHICTAEG-UHFFFAOYSA-N
XLogP10.14
TPSA176.44 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.65
LogP ≤ 510.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butanal;5-(1-butylpyrrolidin-3-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole;methane;3-naphthalen-1-ylsulfonyl-5-pyrrolidin-3-yloxy-2H-indazole;hydrochloride?
The IUPAC name of butanal;5-(1-butylpyrrolidin-3-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole;methane;3-naphthalen-1-ylsulfonyl-5-pyrrolidin-3-yloxy-2H-indazole;hydrochloride (CID 158720066) is butanal;5-(1-butylpyrrolidin-3-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole;methane;3-naphthalen-1-ylsulfonyl-5-pyrrolidin-3-yloxy-2H-indazole;hydrochloride.
What is the SMILES notation for butanal;5-(1-butylpyrrolidin-3-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole;methane;3-naphthalen-1-ylsulfonyl-5-pyrrolidin-3-yloxy-2H-indazole;hydrochloride?
The canonical SMILES for butanal;5-(1-butylpyrrolidin-3-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole;methane;3-naphthalen-1-ylsulfonyl-5-pyrrolidin-3-yloxy-2H-indazole;hydrochloride is C.CCCC=O.CCCCN1CCC(Oc2ccc3n[nH]c(S(=O)(=O)c4cccc5ccccc45)c3c2)C1.Cl.O=S(=O)(c1cccc2ccccc12)c1[nH]nc2ccc(OC3CCNC3)cc12.
What is the InChIKey of butanal;5-(1-butylpyrrolidin-3-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole;methane;3-naphthalen-1-ylsulfonyl-5-pyrrolidin-3-yloxy-2H-indazole;hydrochloride?
The InChIKey is PHNMLWKHICTAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S.C21H19N3O3S.C4H8O.CH4.ClH/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;25-28(26,20-7-3-5-14-4-1-2-6-17(14)20)21-18-12-15(8-9-19(18)23-24-21)27-16-10-11-22-13-16;1-2-3-4-5;;/h4-12,16,20H,2-3,13-15,17H2,1H3,(H,26,27);1-9,12,16,22H,10-11,13H2,(H,23,24);4H,2-3H2,1H3;1H4;1H.
What are the key properties of butanal;5-(1-butylpyrrolidin-3-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole;methane;3-naphthalen-1-ylsulfonyl-5-pyrrolidin-3-yloxy-2H-indazole;hydrochloride?
butanal;5-(1-butylpyrrolidin-3-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole;methane;3-naphthalen-1-ylsulfonyl-5-pyrrolidin-3-yloxy-2H-indazole;hydrochloride has a molecular weight of 967.65 g/mol, XLogP of 10.14, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butanal;5-(1-butylpyrrolidin-3-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole;methane;3-naphthalen-1-ylsulfonyl-5-pyrrolidin-3-yloxy-2H-indazole;hydrochloride is sourced from PubChem (CID 158720066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).