tert-butyl N-[5-bromo-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamate

C23H25BrN4O3 — CID 156869482

IUPACtert-butyl N-[5-bromo-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamate
SMILESCOc1ccc(C)c(-n2c(NC(=O)OC(C)(C)C)c(C#N)c3cc(Br)c(C)nc32)c1C
InChIInChI=1S/C23H25BrN4O3/c1-12-8-9-18(30-7)13(2)19(12)28-20-15(10-17(24)14(3)26-20)16(11-25)21(28)27-22(29)31-23(4,5)6/h8-10H,1-7H3,(H,27,29)
InChIKeyMGWAQFPTWADKNZ-UHFFFAOYSA-N
MW485.38 g/mol
LogP5.94
Rot. Bonds3

About tert-butyl N-[5-bromo-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamate

tert-butyl N-[5-bromo-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamate (PubChem CID 156869482) has the molecular formula C23H25BrN4O3 and a molecular weight of 485.38 g/mol. Its IUPAC name is tert-butyl N-[5-bromo-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-bromo-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamate
PubChem CID156869482
Molecular FormulaC23H25BrN4O3
Molecular Weight485.38 g/mol
Exact Mass484.11
IUPAC Nametert-butyl N-[5-bromo-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamate
SMILESCOc1ccc(C)c(-n2c(NC(=O)OC(C)(C)C)c(C#N)c3cc(Br)c(C)nc32)c1C
InChIInChI=1S/C23H25BrN4O3/c1-12-8-9-18(30-7)13(2)19(12)28-20-15(10-17(24)14(3)26-20)16(11-25)21(28)27-22(29)31-23(4,5)6/h8-10H,1-7H3,(H,27,29)
InChIKeyMGWAQFPTWADKNZ-UHFFFAOYSA-N
XLogP5.94
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.38
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-bromo-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-bromo-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamate (CID 156869482) is tert-butyl N-[5-bromo-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-bromo-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-bromo-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamate is COc1ccc(C)c(-n2c(NC(=O)OC(C)(C)C)c(C#N)c3cc(Br)c(C)nc32)c1C.
What is the InChIKey of tert-butyl N-[5-bromo-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamate?
The InChIKey is MGWAQFPTWADKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O3/c1-12-8-9-18(30-7)13(2)19(12)28-20-15(10-17(24)14(3)26-20)16(11-25)21(28)27-22(29)31-23(4,5)6/h8-10H,1-7H3,(H,27,29).
What are the key properties of tert-butyl N-[5-bromo-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamate?
tert-butyl N-[5-bromo-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamate has a molecular weight of 485.38 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-bromo-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamate is sourced from PubChem (CID 156869482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).