tert-butyl 4-[7-bromo-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]indazole-1-carboxylate

C30H31BrN4O3S — CID 171073645

IUPACtert-butyl 4-[7-bromo-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2c(-c3ccc4c(c3)Sc3cc(Br)ccc3N4CCN3CCOCC3)cccc21
InChIInChI=1S/C30H31BrN4O3S/c1-30(2,3)38-29(36)35-24-6-4-5-22(23(24)19-32-35)20-7-9-25-27(17-20)39-28-18-21(31)8-10-26(28)34(25)12-11-33-13-15-37-16-14-33/h4-10,17-19H,11-16H2,1-3H3
InChIKeyAKXJWLWEPGHJPH-UHFFFAOYSA-N
MW607.57 g/mol
LogP7.18
Rot. Bonds4

About tert-butyl 4-[7-bromo-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]indazole-1-carboxylate

tert-butyl 4-[7-bromo-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]indazole-1-carboxylate (PubChem CID 171073645) has the molecular formula C30H31BrN4O3S and a molecular weight of 607.57 g/mol. Its IUPAC name is tert-butyl 4-[7-bromo-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-bromo-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]indazole-1-carboxylate
PubChem CID171073645
Molecular FormulaC30H31BrN4O3S
Molecular Weight607.57 g/mol
Exact Mass606.13
IUPAC Nametert-butyl 4-[7-bromo-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2c(-c3ccc4c(c3)Sc3cc(Br)ccc3N4CCN3CCOCC3)cccc21
InChIInChI=1S/C30H31BrN4O3S/c1-30(2,3)38-29(36)35-24-6-4-5-22(23(24)19-32-35)20-7-9-25-27(17-20)39-28-18-21(31)8-10-26(28)34(25)12-11-33-13-15-37-16-14-33/h4-10,17-19H,11-16H2,1-3H3
InChIKeyAKXJWLWEPGHJPH-UHFFFAOYSA-N
XLogP7.18
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.57
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-bromo-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-bromo-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]indazole-1-carboxylate (CID 171073645) is tert-butyl 4-[7-bromo-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-bromo-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-bromo-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2c(-c3ccc4c(c3)Sc3cc(Br)ccc3N4CCN3CCOCC3)cccc21.
What is the InChIKey of tert-butyl 4-[7-bromo-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]indazole-1-carboxylate?
The InChIKey is AKXJWLWEPGHJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrN4O3S/c1-30(2,3)38-29(36)35-24-6-4-5-22(23(24)19-32-35)20-7-9-25-27(17-20)39-28-18-21(31)8-10-26(28)34(25)12-11-33-13-15-37-16-14-33/h4-10,17-19H,11-16H2,1-3H3.
What are the key properties of tert-butyl 4-[7-bromo-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]indazole-1-carboxylate?
tert-butyl 4-[7-bromo-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]indazole-1-carboxylate has a molecular weight of 607.57 g/mol, XLogP of 7.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-bromo-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]indazole-1-carboxylate is sourced from PubChem (CID 171073645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).