tert-butyl 2-[3-acetyl-6-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridin-1-yl]acetate;tert-butyl 2-bromoacetate

C29H38BrN3O6 — CID 158378849

IUPACtert-butyl 2-[3-acetyl-6-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridin-1-yl]acetate;tert-butyl 2-bromoacetate
SMILESCC(C)(C)OC(=O)CBr.COc1ccc(CNc2ccc3c(C(C)=O)cn(CC(=O)OC(C)(C)C)c3n2)cc1
InChIInChI=1S/C23H27N3O4.C6H11BrO2/c1-15(27)19-13-26(14-21(28)30-23(2,3)4)22-18(19)10-11-20(25-22)24-12-16-6-8-17(29-5)9-7-16;1-6(2,3)9-5(8)4-7/h6-11,13H,12,14H2,1-5H3,(H,24,25);4H2,1-3H3
InChIKeyGVNQEVDNEKDOFV-UHFFFAOYSA-N
MW604.54 g/mol
LogP5.92
Rot. Bonds8

About tert-butyl 2-[3-acetyl-6-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridin-1-yl]acetate;tert-butyl 2-bromoacetate

tert-butyl 2-[3-acetyl-6-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridin-1-yl]acetate;tert-butyl 2-bromoacetate (PubChem CID 158378849) has the molecular formula C29H38BrN3O6 and a molecular weight of 604.54 g/mol. Its IUPAC name is tert-butyl 2-[3-acetyl-6-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridin-1-yl]acetate;tert-butyl 2-bromoacetate.

Molecular Properties

Compound Nametert-butyl 2-[3-acetyl-6-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridin-1-yl]acetate;tert-butyl 2-bromoacetate
PubChem CID158378849
Molecular FormulaC29H38BrN3O6
Molecular Weight604.54 g/mol
Exact Mass603.19
IUPAC Nametert-butyl 2-[3-acetyl-6-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridin-1-yl]acetate;tert-butyl 2-bromoacetate
SMILESCC(C)(C)OC(=O)CBr.COc1ccc(CNc2ccc3c(C(C)=O)cn(CC(=O)OC(C)(C)C)c3n2)cc1
InChIInChI=1S/C23H27N3O4.C6H11BrO2/c1-15(27)19-13-26(14-21(28)30-23(2,3)4)22-18(19)10-11-20(25-22)24-12-16-6-8-17(29-5)9-7-16;1-6(2,3)9-5(8)4-7/h6-11,13H,12,14H2,1-5H3,(H,24,25);4H2,1-3H3
InChIKeyGVNQEVDNEKDOFV-UHFFFAOYSA-N
XLogP5.92
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.54
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl 2-[3-acetyl-6-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridin-1-yl]acetate;tert-butyl 2-bromoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[3-acetyl-5-bromo-6-[(4-methoxyphenyl)methoxy]indol-1-yl]acetate
CID 140882311
N-[(4-methoxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604876
N-(4-acetamidophenyl)-6-[(4-methoxyphenyl)methylamino]pyridazine-3-carboxamide
CID 109120236
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
methyl 6-amino-2-methoxypyridine-3-carboxylate;methyl 2-methoxy-6-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate
CID 162052936
tert-butyl 6-[(4-methoxyphenyl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397872
(4-methoxyphenyl)methyl 2-bromoacetate
CID 10587465
2-(3-acetyl-6-cyanopyrrolo[2,3-b]pyridin-1-yl)acetic acid
CID 71009231
N-[6-[(4-methoxyphenyl)methylamino]pyridazin-3-yl]cyclopropanecarboxamide
CID 113041743
tert-butyl 2-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 42898029
4-methoxy-N-[6-[(4-methoxyphenyl)methylamino]pyridazin-3-yl]benzamide
CID 113041761
6-[(4-methoxyphenyl)methylamino]-N-propan-2-ylpyridazine-3-carboxamide
CID 109109629

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-acetyl-6-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridin-1-yl]acetate;tert-butyl 2-bromoacetate?
The IUPAC name of tert-butyl 2-[3-acetyl-6-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridin-1-yl]acetate;tert-butyl 2-bromoacetate (CID 158378849) is tert-butyl 2-[3-acetyl-6-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridin-1-yl]acetate;tert-butyl 2-bromoacetate.
What is the SMILES notation for tert-butyl 2-[3-acetyl-6-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridin-1-yl]acetate;tert-butyl 2-bromoacetate?
The canonical SMILES for tert-butyl 2-[3-acetyl-6-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridin-1-yl]acetate;tert-butyl 2-bromoacetate is CC(C)(C)OC(=O)CBr.COc1ccc(CNc2ccc3c(C(C)=O)cn(CC(=O)OC(C)(C)C)c3n2)cc1.
What is the InChIKey of tert-butyl 2-[3-acetyl-6-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridin-1-yl]acetate;tert-butyl 2-bromoacetate?
The InChIKey is GVNQEVDNEKDOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4.C6H11BrO2/c1-15(27)19-13-26(14-21(28)30-23(2,3)4)22-18(19)10-11-20(25-22)24-12-16-6-8-17(29-5)9-7-16;1-6(2,3)9-5(8)4-7/h6-11,13H,12,14H2,1-5H3,(H,24,25);4H2,1-3H3.
What are the key properties of tert-butyl 2-[3-acetyl-6-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridin-1-yl]acetate;tert-butyl 2-bromoacetate?
tert-butyl 2-[3-acetyl-6-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridin-1-yl]acetate;tert-butyl 2-bromoacetate has a molecular weight of 604.54 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-acetyl-6-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridin-1-yl]acetate;tert-butyl 2-bromoacetate is sourced from PubChem (CID 158378849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).