tert-butyl 7-bromo-6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate

C23H27BrN4O3S — CID 22396948

IUPACtert-butyl 7-bromo-6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
SMILESCc1csc(NC(=O)Cn2c3c(c4cccc(Br)c42)CCN(C(=O)OC(C)(C)C)CC3)n1
InChIInChI=1S/C23H27BrN4O3S/c1-14-13-32-21(25-14)26-19(29)12-28-18-9-11-27(22(30)31-23(2,3)4)10-8-15(18)16-6-5-7-17(24)20(16)28/h5-7,13H,8-12H2,1-4H3,(H,25,26,29)
InChIKeyRJUBZCYAXMWOHH-UHFFFAOYSA-N
MW519.47 g/mol
LogP5.14
Rot. Bonds3

About tert-butyl 7-bromo-6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate

tert-butyl 7-bromo-6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate (PubChem CID 22396948) has the molecular formula C23H27BrN4O3S and a molecular weight of 519.47 g/mol. Its IUPAC name is tert-butyl 7-bromo-6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-bromo-6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
PubChem CID22396948
Molecular FormulaC23H27BrN4O3S
Molecular Weight519.47 g/mol
Exact Mass518.10
IUPAC Nametert-butyl 7-bromo-6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
SMILESCc1csc(NC(=O)Cn2c3c(c4cccc(Br)c42)CCN(C(=O)OC(C)(C)C)CC3)n1
InChIInChI=1S/C23H27BrN4O3S/c1-14-13-32-21(25-14)26-19(29)12-28-18-9-11-27(22(30)31-23(2,3)4)10-8-15(18)16-6-5-7-17(24)20(16)28/h5-7,13H,8-12H2,1-4H3,(H,25,26,29)
InChIKeyRJUBZCYAXMWOHH-UHFFFAOYSA-N
XLogP5.14
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.47
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
The IUPAC name of tert-butyl 7-bromo-6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate (CID 22396948) is tert-butyl 7-bromo-6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate.
What is the SMILES notation for tert-butyl 7-bromo-6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
The canonical SMILES for tert-butyl 7-bromo-6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate is Cc1csc(NC(=O)Cn2c3c(c4cccc(Br)c42)CCN(C(=O)OC(C)(C)C)CC3)n1.
What is the InChIKey of tert-butyl 7-bromo-6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
The InChIKey is RJUBZCYAXMWOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O3S/c1-14-13-32-21(25-14)26-19(29)12-28-18-9-11-27(22(30)31-23(2,3)4)10-8-15(18)16-6-5-7-17(24)20(16)28/h5-7,13H,8-12H2,1-4H3,(H,25,26,29).
What are the key properties of tert-butyl 7-bromo-6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
tert-butyl 7-bromo-6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate has a molecular weight of 519.47 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate is sourced from PubChem (CID 22396948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).