tert-butyl 3-bromo-5-[4-(4-methoxyphenyl)-2-oxobutyl]pyrrolo[2,3-c]pyridine-1-carboxylate

C23H25BrN2O4 — CID 159571876

IUPACtert-butyl 3-bromo-5-[4-(4-methoxyphenyl)-2-oxobutyl]pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCOc1ccc(CCC(=O)Cc2cc3c(Br)cn(C(=O)OC(C)(C)C)c3cn2)cc1
InChIInChI=1S/C23H25BrN2O4/c1-23(2,3)30-22(28)26-14-20(24)19-12-16(25-13-21(19)26)11-17(27)8-5-15-6-9-18(29-4)10-7-15/h6-7,9-10,12-14H,5,8,11H2,1-4H3
InChIKeyUTGWDZSFCZJKFX-UHFFFAOYSA-N
MW473.37 g/mol
LogP5.34
Rot. Bonds6

About tert-butyl 3-bromo-5-[4-(4-methoxyphenyl)-2-oxobutyl]pyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl 3-bromo-5-[4-(4-methoxyphenyl)-2-oxobutyl]pyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 159571876) has the molecular formula C23H25BrN2O4 and a molecular weight of 473.37 g/mol. Its IUPAC name is tert-butyl 3-bromo-5-[4-(4-methoxyphenyl)-2-oxobutyl]pyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-5-[4-(4-methoxyphenyl)-2-oxobutyl]pyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID159571876
Molecular FormulaC23H25BrN2O4
Molecular Weight473.37 g/mol
Exact Mass472.10
IUPAC Nametert-butyl 3-bromo-5-[4-(4-methoxyphenyl)-2-oxobutyl]pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCOc1ccc(CCC(=O)Cc2cc3c(Br)cn(C(=O)OC(C)(C)C)c3cn2)cc1
InChIInChI=1S/C23H25BrN2O4/c1-23(2,3)30-22(28)26-14-20(24)19-12-16(25-13-21(19)26)11-17(27)8-5-15-6-9-18(29-4)10-7-15/h6-7,9-10,12-14H,5,8,11H2,1-4H3
InChIKeyUTGWDZSFCZJKFX-UHFFFAOYSA-N
XLogP5.34
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.37
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-bromo-5-[4-(4-methoxyphenyl)-2-oxobutyl]pyrrolo[2,3-c]pyridine-1-carboxylate with MolForge

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Related Compounds

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tert-butyl 3-[3-(4-fluorophenyl)propanoyl]pyrrolo[2,3-c]pyridine-1-carboxylate
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tert-butyl 5-methoxy-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate
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6-chloro-1-(4-methoxyphenyl)hexan-3-one
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-5-[4-(4-methoxyphenyl)-2-oxobutyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-5-[4-(4-methoxyphenyl)-2-oxobutyl]pyrrolo[2,3-c]pyridine-1-carboxylate (CID 159571876) is tert-butyl 3-bromo-5-[4-(4-methoxyphenyl)-2-oxobutyl]pyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-5-[4-(4-methoxyphenyl)-2-oxobutyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-5-[4-(4-methoxyphenyl)-2-oxobutyl]pyrrolo[2,3-c]pyridine-1-carboxylate is COc1ccc(CCC(=O)Cc2cc3c(Br)cn(C(=O)OC(C)(C)C)c3cn2)cc1.
What is the InChIKey of tert-butyl 3-bromo-5-[4-(4-methoxyphenyl)-2-oxobutyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is UTGWDZSFCZJKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O4/c1-23(2,3)30-22(28)26-14-20(24)19-12-16(25-13-21(19)26)11-17(27)8-5-15-6-9-18(29-4)10-7-15/h6-7,9-10,12-14H,5,8,11H2,1-4H3.
What are the key properties of tert-butyl 3-bromo-5-[4-(4-methoxyphenyl)-2-oxobutyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
tert-butyl 3-bromo-5-[4-(4-methoxyphenyl)-2-oxobutyl]pyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 473.37 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-5-[4-(4-methoxyphenyl)-2-oxobutyl]pyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 159571876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).