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

C29H36N4O4 — CID 90379233

IUPACtert-butyl 5-[cyclopropyl-[1-(oxan-4-yl)indole-4-carbonyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2c(n1)CCC(N(C(=O)c1cccc3c1ccn3C1CCOCC1)C1CC1)C2
InChIInChI=1S/C29H36N4O4/c1-29(2,3)37-28(35)32-18-19-17-22(9-10-25(19)30-32)33(21-7-8-21)27(34)24-5-4-6-26-23(24)11-14-31(26)20-12-15-36-16-13-20/h4-6,11,14,18,20-22H,7-10,12-13,15-17H2,1-3H3
InChIKeyIBNPUJDXEZJRHX-UHFFFAOYSA-N
MW504.63 g/mol
LogP5.13
Rot. Bonds4

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

tert-butyl 5-[cyclopropyl-[1-(oxan-4-yl)indole-4-carbonyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate (PubChem CID 90379233) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is tert-butyl 5-[cyclopropyl-[1-(oxan-4-yl)indole-4-carbonyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[cyclopropyl-[1-(oxan-4-yl)indole-4-carbonyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
PubChem CID90379233
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC Nametert-butyl 5-[cyclopropyl-[1-(oxan-4-yl)indole-4-carbonyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2c(n1)CCC(N(C(=O)c1cccc3c1ccn3C1CCOCC1)C1CC1)C2
InChIInChI=1S/C29H36N4O4/c1-29(2,3)37-28(35)32-18-19-17-22(9-10-25(19)30-32)33(21-7-8-21)27(34)24-5-4-6-26-23(24)11-14-31(26)20-12-15-36-16-13-20/h4-6,11,14,18,20-22H,7-10,12-13,15-17H2,1-3H3
InChIKeyIBNPUJDXEZJRHX-UHFFFAOYSA-N
XLogP5.13
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 5-[cyclopropyl-[1-(oxan-4-yl)indole-4-carbonyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 5-[cyclopropyl-(1-methylsulfonylindole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90379241
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-(1,2,4-oxadiazol-3-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90379245
tert-butyl 5-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90378302
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-(oxan-4-yl)indole-4-carbonyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The IUPAC name of tert-butyl 5-[cyclopropyl-[1-(oxan-4-yl)indole-4-carbonyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate (CID 90379233) is tert-butyl 5-[cyclopropyl-[1-(oxan-4-yl)indole-4-carbonyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[cyclopropyl-[1-(oxan-4-yl)indole-4-carbonyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[cyclopropyl-[1-(oxan-4-yl)indole-4-carbonyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate is CC(C)(C)OC(=O)n1cc2c(n1)CCC(N(C(=O)c1cccc3c1ccn3C1CCOCC1)C1CC1)C2.
What is the InChIKey of tert-butyl 5-[cyclopropyl-[1-(oxan-4-yl)indole-4-carbonyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The InChIKey is IBNPUJDXEZJRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-29(2,3)37-28(35)32-18-19-17-22(9-10-25(19)30-32)33(21-7-8-21)27(34)24-5-4-6-26-23(24)11-14-31(26)20-12-15-36-16-13-20/h4-6,11,14,18,20-22H,7-10,12-13,15-17H2,1-3H3.
What are the key properties of tert-butyl 5-[cyclopropyl-[1-(oxan-4-yl)indole-4-carbonyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
tert-butyl 5-[cyclopropyl-[1-(oxan-4-yl)indole-4-carbonyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate has a molecular weight of 504.63 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[cyclopropyl-[1-(oxan-4-yl)indole-4-carbonyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate is sourced from PubChem (CID 90379233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).