methyl 5-[[5-[[2-(2-bromophenyl)acetyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C25H23BrN4O3 — CID 76902897

IUPACmethyl 5-[[5-[[2-(2-bromophenyl)acetyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cc(NC(=O)Cc4ccccc4Br)ccc3C)cnc2[nH]1
InChIInChI=1S/C25H23BrN4O3/c1-15-7-8-19(29-23(31)12-16-5-3-4-6-21(16)26)10-18(15)13-27-20-9-17-11-22(25(32)33-2)30-24(17)28-14-20/h3-11,14,27H,12-13H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyRWHUDLSXIKCXOL-UHFFFAOYSA-N
MW507.39 g/mol
LogP5.21
Rot. Bonds7

About methyl 5-[[5-[[2-(2-bromophenyl)acetyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[[5-[[2-(2-bromophenyl)acetyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 76902897) has the molecular formula C25H23BrN4O3 and a molecular weight of 507.39 g/mol. Its IUPAC name is methyl 5-[[5-[[2-(2-bromophenyl)acetyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-[[2-(2-bromophenyl)acetyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID76902897
Molecular FormulaC25H23BrN4O3
Molecular Weight507.39 g/mol
Exact Mass506.10
IUPAC Namemethyl 5-[[5-[[2-(2-bromophenyl)acetyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cc(NC(=O)Cc4ccccc4Br)ccc3C)cnc2[nH]1
InChIInChI=1S/C25H23BrN4O3/c1-15-7-8-19(29-23(31)12-16-5-3-4-6-21(16)26)10-18(15)13-27-20-9-17-11-22(25(32)33-2)30-24(17)28-14-20/h3-11,14,27H,12-13H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyRWHUDLSXIKCXOL-UHFFFAOYSA-N
XLogP5.21
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.39
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-[[2-(2-bromophenyl)acetyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[5-[[2-(2-bromophenyl)acetyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 76902897) is methyl 5-[[5-[[2-(2-bromophenyl)acetyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[5-[[2-(2-bromophenyl)acetyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[5-[[2-(2-bromophenyl)acetyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(NCc3cc(NC(=O)Cc4ccccc4Br)ccc3C)cnc2[nH]1.
What is the InChIKey of methyl 5-[[5-[[2-(2-bromophenyl)acetyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is RWHUDLSXIKCXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN4O3/c1-15-7-8-19(29-23(31)12-16-5-3-4-6-21(16)26)10-18(15)13-27-20-9-17-11-22(25(32)33-2)30-24(17)28-14-20/h3-11,14,27H,12-13H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of methyl 5-[[5-[[2-(2-bromophenyl)acetyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[[5-[[2-(2-bromophenyl)acetyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 507.39 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-[[2-(2-bromophenyl)acetyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 76902897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).