tert-butyl 2-[5-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxymethyl]thieno[3,2-c]pyrazol-3-yl]-6-hydroxyindole-1-carboxylate;methanol

C27H38N4O5S — CID 143017772

IUPACtert-butyl 2-[5-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxymethyl]thieno[3,2-c]pyrazol-3-yl]-6-hydroxyindole-1-carboxylate;methanol
SMILESCN(C)Cc1cc2c(s1)c(-c1cc3ccc(O)cc3n1C(=O)OC(C)(C)C)nn2COC(C)(C)C.CO
InChIInChI=1S/C26H34N4O4S.CH4O/c1-25(2,3)33-15-29-21-13-18(14-28(7)8)35-23(21)22(27-29)20-11-16-9-10-17(31)12-19(16)30(20)24(32)34-26(4,5)6;1-2/h9-13,31H,14-15H2,1-8H3;2H,1H3
InChIKeyPFQBPLXPVLPGLY-UHFFFAOYSA-N
MW530.69 g/mol
LogP5.65
Rot. Bonds5

About tert-butyl 2-[5-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxymethyl]thieno[3,2-c]pyrazol-3-yl]-6-hydroxyindole-1-carboxylate;methanol

tert-butyl 2-[5-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxymethyl]thieno[3,2-c]pyrazol-3-yl]-6-hydroxyindole-1-carboxylate;methanol (PubChem CID 143017772) has the molecular formula C27H38N4O5S and a molecular weight of 530.69 g/mol. Its IUPAC name is tert-butyl 2-[5-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxymethyl]thieno[3,2-c]pyrazol-3-yl]-6-hydroxyindole-1-carboxylate;methanol.

Molecular Properties

Compound Nametert-butyl 2-[5-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxymethyl]thieno[3,2-c]pyrazol-3-yl]-6-hydroxyindole-1-carboxylate;methanol
PubChem CID143017772
Molecular FormulaC27H38N4O5S
Molecular Weight530.69 g/mol
Exact Mass530.26
IUPAC Nametert-butyl 2-[5-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxymethyl]thieno[3,2-c]pyrazol-3-yl]-6-hydroxyindole-1-carboxylate;methanol
SMILESCN(C)Cc1cc2c(s1)c(-c1cc3ccc(O)cc3n1C(=O)OC(C)(C)C)nn2COC(C)(C)C.CO
InChIInChI=1S/C26H34N4O4S.CH4O/c1-25(2,3)33-15-29-21-13-18(14-28(7)8)35-23(21)22(27-29)20-11-16-9-10-17(31)12-19(16)30(20)24(32)34-26(4,5)6;1-2/h9-13,31H,14-15H2,1-8H3;2H,1H3
InChIKeyPFQBPLXPVLPGLY-UHFFFAOYSA-N
XLogP5.65
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-(2-tert-butylsilyloxypropan-2-yl)thieno[3,2-c]pyrazole-1-carboxylate
CID 131727416
tert-butyl 6-methyl-2-phenylindole-1-carboxylate
CID 118481717
tert-butyl 6-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate
CID 58215545
tert-butyl 5-hydroxyindole-1-carboxylate
CID 22596220
tert-butyl 2-(2-chloropyrimidin-4-yl)-6-methylindole-1-carboxylate
CID 24901814
tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indazole-1-carboxylate
CID 131846569
tert-butyl 3-[3-(dimethylamino)-3-oxopropyl]-6-hydroxyindazole-1-carboxylate
CID 135929578
acetic acid;tert-butyl 5-hydroxy-2-methylindole-1-carboxylate
CID 18914660
tert-butyl 2-(furan-2-yl)indole-1-carboxylate
CID 71078189
tert-butyl 2-(6-chloropyrimidin-4-yl)-6-phenylmethoxyindole-1-carboxylate
CID 24902082
tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxyindole-1-carboxylate
CID 140938478
tert-butyl 5-methoxy-2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indole-1-carboxylate
CID 24807321

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxymethyl]thieno[3,2-c]pyrazol-3-yl]-6-hydroxyindole-1-carboxylate;methanol?
The IUPAC name of tert-butyl 2-[5-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxymethyl]thieno[3,2-c]pyrazol-3-yl]-6-hydroxyindole-1-carboxylate;methanol (CID 143017772) is tert-butyl 2-[5-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxymethyl]thieno[3,2-c]pyrazol-3-yl]-6-hydroxyindole-1-carboxylate;methanol.
What is the SMILES notation for tert-butyl 2-[5-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxymethyl]thieno[3,2-c]pyrazol-3-yl]-6-hydroxyindole-1-carboxylate;methanol?
The canonical SMILES for tert-butyl 2-[5-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxymethyl]thieno[3,2-c]pyrazol-3-yl]-6-hydroxyindole-1-carboxylate;methanol is CN(C)Cc1cc2c(s1)c(-c1cc3ccc(O)cc3n1C(=O)OC(C)(C)C)nn2COC(C)(C)C.CO.
What is the InChIKey of tert-butyl 2-[5-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxymethyl]thieno[3,2-c]pyrazol-3-yl]-6-hydroxyindole-1-carboxylate;methanol?
The InChIKey is PFQBPLXPVLPGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4S.CH4O/c1-25(2,3)33-15-29-21-13-18(14-28(7)8)35-23(21)22(27-29)20-11-16-9-10-17(31)12-19(16)30(20)24(32)34-26(4,5)6;1-2/h9-13,31H,14-15H2,1-8H3;2H,1H3.
What are the key properties of tert-butyl 2-[5-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxymethyl]thieno[3,2-c]pyrazol-3-yl]-6-hydroxyindole-1-carboxylate;methanol?
tert-butyl 2-[5-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxymethyl]thieno[3,2-c]pyrazol-3-yl]-6-hydroxyindole-1-carboxylate;methanol has a molecular weight of 530.69 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxymethyl]thieno[3,2-c]pyrazol-3-yl]-6-hydroxyindole-1-carboxylate;methanol is sourced from PubChem (CID 143017772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).