tert-butyl 5-[cyclopropyl-(1-methylsulfonylindole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate

C25H30N4O5S — CID 90379241

IUPACtert-butyl 5-[cyclopropyl-(1-methylsulfonylindole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2c(n1)CCC(N(C(=O)c1cccc3c1ccn3S(C)(=O)=O)C1CC1)C2
InChIInChI=1S/C25H30N4O5S/c1-25(2,3)34-24(31)27-15-16-14-18(10-11-21(16)26-27)29(17-8-9-17)23(30)20-6-5-7-22-19(20)12-13-28(22)35(4,32)33/h5-7,12-13,15,17-18H,8-11,14H2,1-4H3
InChIKeyHSNWUGDWJVHPOK-UHFFFAOYSA-N
MW498.61 g/mol
LogP3.59
Rot. Bonds4

About tert-butyl 5-[cyclopropyl-(1-methylsulfonylindole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate

tert-butyl 5-[cyclopropyl-(1-methylsulfonylindole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate (PubChem CID 90379241) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is tert-butyl 5-[cyclopropyl-(1-methylsulfonylindole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[cyclopropyl-(1-methylsulfonylindole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
PubChem CID90379241
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Nametert-butyl 5-[cyclopropyl-(1-methylsulfonylindole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2c(n1)CCC(N(C(=O)c1cccc3c1ccn3S(C)(=O)=O)C1CC1)C2
InChIInChI=1S/C25H30N4O5S/c1-25(2,3)34-24(31)27-15-16-14-18(10-11-21(16)26-27)29(17-8-9-17)23(30)20-6-5-7-22-19(20)12-13-28(22)35(4,32)33/h5-7,12-13,15,17-18H,8-11,14H2,1-4H3
InChIKeyHSNWUGDWJVHPOK-UHFFFAOYSA-N
XLogP3.59
TPSA103.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 5-[cyclopropyl-[1-(oxan-4-yl)indole-4-carbonyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90379233
tert-butyl 5-[cyclopropyl-(1-phenylindazole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90379340
tert-butyl 5-[cyclopropyl-[1-(2-hydroxyethyl)indazole-4-carbonyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90379282
(1-azido-2-methylpropan-2-yl) 5-[[1-(azidomethyl)indole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 129300731
tert-butyl 5-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90378302
tert-butyl 5-[cyclopropyl-[4-(1,2,4-oxadiazol-3-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90379245
tert-butyl 5-[cyclopropyl-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 129300458
tert-butyl 5-[cyclopropyl-[4-[2-(hydroxymethyl)phenyl]benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90370102
(1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-[1-(2-hydroxyethyl)indazole-4-carbonyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90378053
(1-azido-2-methylpropan-2-yl) 5-[[1-[4-azido-3,3-bis(azidomethyl)butyl]indazole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 129300813
5-[cyclopropyl-[1-(1-phenylethyl)indazole-4-carbonyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylic acid
CID 90370049
(1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90378165

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[cyclopropyl-(1-methylsulfonylindole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The IUPAC name of tert-butyl 5-[cyclopropyl-(1-methylsulfonylindole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate (CID 90379241) is tert-butyl 5-[cyclopropyl-(1-methylsulfonylindole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[cyclopropyl-(1-methylsulfonylindole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[cyclopropyl-(1-methylsulfonylindole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate is CC(C)(C)OC(=O)n1cc2c(n1)CCC(N(C(=O)c1cccc3c1ccn3S(C)(=O)=O)C1CC1)C2.
What is the InChIKey of tert-butyl 5-[cyclopropyl-(1-methylsulfonylindole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The InChIKey is HSNWUGDWJVHPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-25(2,3)34-24(31)27-15-16-14-18(10-11-21(16)26-27)29(17-8-9-17)23(30)20-6-5-7-22-19(20)12-13-28(22)35(4,32)33/h5-7,12-13,15,17-18H,8-11,14H2,1-4H3.
What are the key properties of tert-butyl 5-[cyclopropyl-(1-methylsulfonylindole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
tert-butyl 5-[cyclopropyl-(1-methylsulfonylindole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate has a molecular weight of 498.61 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[cyclopropyl-(1-methylsulfonylindole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate is sourced from PubChem (CID 90379241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).