tert-butyl 4-(dimethylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]indazole-1-carboxylate

C27H36N4O4 — CID 66919485

IUPACtert-butyl 4-(dimethylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]indazole-1-carboxylate
SMILESCC(NC(=O)OC(C)(C)C)c1ccc(-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2N(C)C)cc1
InChIInChI=1S/C27H36N4O4/c1-17(29-24(32)34-26(2,3)4)18-10-12-19(13-11-18)20-14-15-22-21(23(20)30(8)9)16-28-31(22)25(33)35-27(5,6)7/h10-17H,1-9H3,(H,29,32)
InChIKeyDWNQDDYCXLOQPN-UHFFFAOYSA-N
MW480.61 g/mol
LogP6.14
Rot. Bonds4

About tert-butyl 4-(dimethylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]indazole-1-carboxylate

tert-butyl 4-(dimethylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]indazole-1-carboxylate (PubChem CID 66919485) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is tert-butyl 4-(dimethylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(dimethylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]indazole-1-carboxylate
PubChem CID66919485
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Nametert-butyl 4-(dimethylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]indazole-1-carboxylate
SMILESCC(NC(=O)OC(C)(C)C)c1ccc(-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2N(C)C)cc1
InChIInChI=1S/C27H36N4O4/c1-17(29-24(32)34-26(2,3)4)18-10-12-19(13-11-18)20-14-15-22-21(23(20)30(8)9)16-28-31(22)25(33)35-27(5,6)7/h10-17H,1-9H3,(H,29,32)
InChIKeyDWNQDDYCXLOQPN-UHFFFAOYSA-N
XLogP6.14
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(dimethylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(dimethylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]indazole-1-carboxylate (CID 66919485) is tert-butyl 4-(dimethylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(dimethylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(dimethylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]indazole-1-carboxylate is CC(NC(=O)OC(C)(C)C)c1ccc(-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2N(C)C)cc1.
What is the InChIKey of tert-butyl 4-(dimethylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]indazole-1-carboxylate?
The InChIKey is DWNQDDYCXLOQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-17(29-24(32)34-26(2,3)4)18-10-12-19(13-11-18)20-14-15-22-21(23(20)30(8)9)16-28-31(22)25(33)35-27(5,6)7/h10-17H,1-9H3,(H,29,32).
What are the key properties of tert-butyl 4-(dimethylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]indazole-1-carboxylate?
tert-butyl 4-(dimethylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]indazole-1-carboxylate has a molecular weight of 480.61 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(dimethylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]indazole-1-carboxylate is sourced from PubChem (CID 66919485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).