tert-butyl 3-(1H-indazol-6-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;methanol

C33H44N6O5 — CID 158818785

IUPACtert-butyl 3-(1H-indazol-6-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;methanol
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc3cn[nH]c3c2)C1.CC(C)(C)OC(=O)N1CCC(c2ccc3cn[nH]c3c2)C1.CO
InChIInChI=1S/C16H21N3O2.C16H19N3O2.CH4O/c2*1-16(2,3)21-15(20)19-7-6-13(10-19)11-4-5-12-9-17-18-14(12)8-11;1-2/h4-5,8-9,13H,6-7,10H2,1-3H3,(H,17,18);4-6,8-9H,7,10H2,1-3H3,(H,17,18);2H,1H3
InChIKeyIVPJXEVPJJWBAZ-UHFFFAOYSA-N
MW604.75 g/mol
LogP6.09
Rot. Bonds2

About tert-butyl 3-(1H-indazol-6-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;methanol

tert-butyl 3-(1H-indazol-6-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;methanol (PubChem CID 158818785) has the molecular formula C33H44N6O5 and a molecular weight of 604.75 g/mol. Its IUPAC name is tert-butyl 3-(1H-indazol-6-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;methanol.

Molecular Properties

Compound Nametert-butyl 3-(1H-indazol-6-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;methanol
PubChem CID158818785
Molecular FormulaC33H44N6O5
Molecular Weight604.75 g/mol
Exact Mass604.34
IUPAC Nametert-butyl 3-(1H-indazol-6-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;methanol
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc3cn[nH]c3c2)C1.CC(C)(C)OC(=O)N1CCC(c2ccc3cn[nH]c3c2)C1.CO
InChIInChI=1S/C16H21N3O2.C16H19N3O2.CH4O/c2*1-16(2,3)21-15(20)19-7-6-13(10-19)11-4-5-12-9-17-18-14(12)8-11;1-2/h4-5,8-9,13H,6-7,10H2,1-3H3,(H,17,18);4-6,8-9H,7,10H2,1-3H3,(H,17,18);2H,1H3
InChIKeyIVPJXEVPJJWBAZ-UHFFFAOYSA-N
XLogP6.09
TPSA136.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1H-indazol-6-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;methanol?
The IUPAC name of tert-butyl 3-(1H-indazol-6-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;methanol (CID 158818785) is tert-butyl 3-(1H-indazol-6-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;methanol.
What is the SMILES notation for tert-butyl 3-(1H-indazol-6-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;methanol?
The canonical SMILES for tert-butyl 3-(1H-indazol-6-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;methanol is CC(C)(C)OC(=O)N1CC=C(c2ccc3cn[nH]c3c2)C1.CC(C)(C)OC(=O)N1CCC(c2ccc3cn[nH]c3c2)C1.CO.
What is the InChIKey of tert-butyl 3-(1H-indazol-6-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;methanol?
The InChIKey is IVPJXEVPJJWBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2.C16H19N3O2.CH4O/c2*1-16(2,3)21-15(20)19-7-6-13(10-19)11-4-5-12-9-17-18-14(12)8-11;1-2/h4-5,8-9,13H,6-7,10H2,1-3H3,(H,17,18);4-6,8-9H,7,10H2,1-3H3,(H,17,18);2H,1H3.
What are the key properties of tert-butyl 3-(1H-indazol-6-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;methanol?
tert-butyl 3-(1H-indazol-6-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;methanol has a molecular weight of 604.75 g/mol, XLogP of 6.09, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1H-indazol-6-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;methanol is sourced from PubChem (CID 158818785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).