2-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxyethyl 4-methylbenzenesulfonate;1-benzyl-3-naphthalen-1-ylsulfonyl-5-(2-pyrrolidin-1-ylethoxy)indazole;oxolane;pyrrolidine

C71H74N6O10S3 — CID 158689535

IUPAC2-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxyethyl 4-methylbenzenesulfonate;1-benzyl-3-naphthalen-1-ylsulfonyl-5-(2-pyrrolidin-1-ylethoxy)indazole;oxolane;pyrrolidine
SMILESC1CCNC1.C1CCOC1.Cc1ccc(S(=O)(=O)OCCOc2ccc3c(c2)c(S(=O)(=O)c2cccc4ccccc24)nn3Cc2ccccc2)cc1.O=S(=O)(c1cccc2ccccc12)c1nn(Cc2ccccc2)c2ccc(OCCN3CCCC3)cc12
InChIInChI=1S/C33H28N2O6S2.C30H29N3O3S.C4H9N.C4H8O/c1-24-14-17-28(18-15-24)43(38,39)41-21-20-40-27-16-19-31-30(22-27)33(34-35(31)23-25-8-3-2-4-9-25)42(36,37)32-13-7-11-26-10-5-6-12-29(26)32;34-37(35,29-14-8-12-24-11-4-5-13-26(24)29)30-27-21-25(36-20-19-32-17-6-7-18-32)15-16-28(27)33(31-30)22-23-9-2-1-3-10-23;2*1-2-4-5-3-1/h2-19,22H,20-21,23H2,1H3;1-5,8-16,21H,6-7,17-20,22H2;5H,1-4H2;1-4H2
InChIKeyIGEAAQASLOBUOB-UHFFFAOYSA-N
MW1267.61 g/mol
LogP12.88
Rot. Bonds18

About 2-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxyethyl 4-methylbenzenesulfonate;1-benzyl-3-naphthalen-1-ylsulfonyl-5-(2-pyrrolidin-1-ylethoxy)indazole;oxolane;pyrrolidine

2-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxyethyl 4-methylbenzenesulfonate;1-benzyl-3-naphthalen-1-ylsulfonyl-5-(2-pyrrolidin-1-ylethoxy)indazole;oxolane;pyrrolidine (PubChem CID 158689535) has the molecular formula C71H74N6O10S3 and a molecular weight of 1267.61 g/mol. Its IUPAC name is 2-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxyethyl 4-methylbenzenesulfonate;1-benzyl-3-naphthalen-1-ylsulfonyl-5-(2-pyrrolidin-1-ylethoxy)indazole;oxolane;pyrrolidine.

Molecular Properties

Compound Name2-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxyethyl 4-methylbenzenesulfonate;1-benzyl-3-naphthalen-1-ylsulfonyl-5-(2-pyrrolidin-1-ylethoxy)indazole;oxolane;pyrrolidine
PubChem CID158689535
Molecular FormulaC71H74N6O10S3
Molecular Weight1267.61 g/mol
Exact Mass1266.46
IUPAC Name2-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxyethyl 4-methylbenzenesulfonate;1-benzyl-3-naphthalen-1-ylsulfonyl-5-(2-pyrrolidin-1-ylethoxy)indazole;oxolane;pyrrolidine
SMILESC1CCNC1.C1CCOC1.Cc1ccc(S(=O)(=O)OCCOc2ccc3c(c2)c(S(=O)(=O)c2cccc4ccccc24)nn3Cc2ccccc2)cc1.O=S(=O)(c1cccc2ccccc12)c1nn(Cc2ccccc2)c2ccc(OCCN3CCCC3)cc12
InChIInChI=1S/C33H28N2O6S2.C30H29N3O3S.C4H9N.C4H8O/c1-24-14-17-28(18-15-24)43(38,39)41-21-20-40-27-16-19-31-30(22-27)33(34-35(31)23-25-8-3-2-4-9-25)42(36,37)32-13-7-11-26-10-5-6-12-29(26)32;34-37(35,29-14-8-12-24-11-4-5-13-26(24)29)30-27-21-25(36-20-19-32-17-6-7-18-32)15-16-28(27)33(31-30)22-23-9-2-1-3-10-23;2*1-2-4-5-3-1/h2-19,22H,20-21,23H2,1H3;1-5,8-16,21H,6-7,17-20,22H2;5H,1-4H2;1-4H2
InChIKeyIGEAAQASLOBUOB-UHFFFAOYSA-N
XLogP12.88
TPSA190.25 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001267.61
LogP ≤ 512.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxypropan-1-amine
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CID 159790935
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3-naphthalen-1-ylsulfonyl-5-(3-piperidin-1-ylpropoxy)-2H-indazole;hydrochloride
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1-[2-(4-methylphenoxy)ethyl]-1,4-diazepane
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2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
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CID 86592782
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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxyethyl 4-methylbenzenesulfonate;1-benzyl-3-naphthalen-1-ylsulfonyl-5-(2-pyrrolidin-1-ylethoxy)indazole;oxolane;pyrrolidine?
The IUPAC name of 2-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxyethyl 4-methylbenzenesulfonate;1-benzyl-3-naphthalen-1-ylsulfonyl-5-(2-pyrrolidin-1-ylethoxy)indazole;oxolane;pyrrolidine (CID 158689535) is 2-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxyethyl 4-methylbenzenesulfonate;1-benzyl-3-naphthalen-1-ylsulfonyl-5-(2-pyrrolidin-1-ylethoxy)indazole;oxolane;pyrrolidine.
What is the SMILES notation for 2-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxyethyl 4-methylbenzenesulfonate;1-benzyl-3-naphthalen-1-ylsulfonyl-5-(2-pyrrolidin-1-ylethoxy)indazole;oxolane;pyrrolidine?
The canonical SMILES for 2-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxyethyl 4-methylbenzenesulfonate;1-benzyl-3-naphthalen-1-ylsulfonyl-5-(2-pyrrolidin-1-ylethoxy)indazole;oxolane;pyrrolidine is C1CCNC1.C1CCOC1.Cc1ccc(S(=O)(=O)OCCOc2ccc3c(c2)c(S(=O)(=O)c2cccc4ccccc24)nn3Cc2ccccc2)cc1.O=S(=O)(c1cccc2ccccc12)c1nn(Cc2ccccc2)c2ccc(OCCN3CCCC3)cc12.
What is the InChIKey of 2-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxyethyl 4-methylbenzenesulfonate;1-benzyl-3-naphthalen-1-ylsulfonyl-5-(2-pyrrolidin-1-ylethoxy)indazole;oxolane;pyrrolidine?
The InChIKey is IGEAAQASLOBUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O6S2.C30H29N3O3S.C4H9N.C4H8O/c1-24-14-17-28(18-15-24)43(38,39)41-21-20-40-27-16-19-31-30(22-27)33(34-35(31)23-25-8-3-2-4-9-25)42(36,37)32-13-7-11-26-10-5-6-12-29(26)32;34-37(35,29-14-8-12-24-11-4-5-13-26(24)29)30-27-21-25(36-20-19-32-17-6-7-18-32)15-16-28(27)33(31-30)22-23-9-2-1-3-10-23;2*1-2-4-5-3-1/h2-19,22H,20-21,23H2,1H3;1-5,8-16,21H,6-7,17-20,22H2;5H,1-4H2;1-4H2.
What are the key properties of 2-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxyethyl 4-methylbenzenesulfonate;1-benzyl-3-naphthalen-1-ylsulfonyl-5-(2-pyrrolidin-1-ylethoxy)indazole;oxolane;pyrrolidine?
2-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxyethyl 4-methylbenzenesulfonate;1-benzyl-3-naphthalen-1-ylsulfonyl-5-(2-pyrrolidin-1-ylethoxy)indazole;oxolane;pyrrolidine has a molecular weight of 1267.61 g/mol, XLogP of 12.88, 18 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxyethyl 4-methylbenzenesulfonate;1-benzyl-3-naphthalen-1-ylsulfonyl-5-(2-pyrrolidin-1-ylethoxy)indazole;oxolane;pyrrolidine is sourced from PubChem (CID 158689535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).