tert-butyl 5-(2-morpholin-4-ylethoxy)-2-(5-phenylmethoxy-1H-indazol-3-yl)indole-1-carboxylate

C33H36N4O5 — CID 71010882

IUPACtert-butyl 5-(2-morpholin-4-ylethoxy)-2-(5-phenylmethoxy-1H-indazol-3-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2n[nH]c3ccc(OCc4ccccc4)cc23)cc2cc(OCCN3CCOCC3)ccc21
InChIInChI=1S/C33H36N4O5/c1-33(2,3)42-32(38)37-29-12-10-25(40-18-15-36-13-16-39-17-14-36)19-24(29)20-30(37)31-27-21-26(9-11-28(27)34-35-31)41-22-23-7-5-4-6-8-23/h4-12,19-21H,13-18,22H2,1-3H3,(H,34,35)
InChIKeyDJJNVKIWGPRCDR-UHFFFAOYSA-N
MW568.67 g/mol
LogP6.26
Rot. Bonds8

About tert-butyl 5-(2-morpholin-4-ylethoxy)-2-(5-phenylmethoxy-1H-indazol-3-yl)indole-1-carboxylate

tert-butyl 5-(2-morpholin-4-ylethoxy)-2-(5-phenylmethoxy-1H-indazol-3-yl)indole-1-carboxylate (PubChem CID 71010882) has the molecular formula C33H36N4O5 and a molecular weight of 568.67 g/mol. Its IUPAC name is tert-butyl 5-(2-morpholin-4-ylethoxy)-2-(5-phenylmethoxy-1H-indazol-3-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2-morpholin-4-ylethoxy)-2-(5-phenylmethoxy-1H-indazol-3-yl)indole-1-carboxylate
PubChem CID71010882
Molecular FormulaC33H36N4O5
Molecular Weight568.67 g/mol
Exact Mass568.27
IUPAC Nametert-butyl 5-(2-morpholin-4-ylethoxy)-2-(5-phenylmethoxy-1H-indazol-3-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2n[nH]c3ccc(OCc4ccccc4)cc23)cc2cc(OCCN3CCOCC3)ccc21
InChIInChI=1S/C33H36N4O5/c1-33(2,3)42-32(38)37-29-12-10-25(40-18-15-36-13-16-39-17-14-36)19-24(29)20-30(37)31-27-21-26(9-11-28(27)34-35-31)41-22-23-7-5-4-6-8-23/h4-12,19-21H,13-18,22H2,1-3H3,(H,34,35)
InChIKeyDJJNVKIWGPRCDR-UHFFFAOYSA-N
XLogP6.26
TPSA90.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-morpholin-4-ylethoxy)-2-(5-phenylmethoxy-1H-indazol-3-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 5-(2-morpholin-4-ylethoxy)-2-(5-phenylmethoxy-1H-indazol-3-yl)indole-1-carboxylate (CID 71010882) is tert-butyl 5-(2-morpholin-4-ylethoxy)-2-(5-phenylmethoxy-1H-indazol-3-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(2-morpholin-4-ylethoxy)-2-(5-phenylmethoxy-1H-indazol-3-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(2-morpholin-4-ylethoxy)-2-(5-phenylmethoxy-1H-indazol-3-yl)indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2n[nH]c3ccc(OCc4ccccc4)cc23)cc2cc(OCCN3CCOCC3)ccc21.
What is the InChIKey of tert-butyl 5-(2-morpholin-4-ylethoxy)-2-(5-phenylmethoxy-1H-indazol-3-yl)indole-1-carboxylate?
The InChIKey is DJJNVKIWGPRCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O5/c1-33(2,3)42-32(38)37-29-12-10-25(40-18-15-36-13-16-39-17-14-36)19-24(29)20-30(37)31-27-21-26(9-11-28(27)34-35-31)41-22-23-7-5-4-6-8-23/h4-12,19-21H,13-18,22H2,1-3H3,(H,34,35).
What are the key properties of tert-butyl 5-(2-morpholin-4-ylethoxy)-2-(5-phenylmethoxy-1H-indazol-3-yl)indole-1-carboxylate?
tert-butyl 5-(2-morpholin-4-ylethoxy)-2-(5-phenylmethoxy-1H-indazol-3-yl)indole-1-carboxylate has a molecular weight of 568.67 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-morpholin-4-ylethoxy)-2-(5-phenylmethoxy-1H-indazol-3-yl)indole-1-carboxylate is sourced from PubChem (CID 71010882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).