methyl 5-[[2-methyl-5-[(3-propan-2-ylbenzoyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C27H28N4O3 — CID 76903461

IUPACmethyl 5-[[2-methyl-5-[(3-propan-2-ylbenzoyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cc(NC(=O)c4cccc(C(C)C)c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C27H28N4O3/c1-16(2)18-6-5-7-19(10-18)26(32)30-22-9-8-17(3)21(12-22)14-28-23-11-20-13-24(27(33)34-4)31-25(20)29-15-23/h5-13,15-16,28H,14H2,1-4H3,(H,29,31)(H,30,32)
InChIKeyKNFWJQMNWXDXIY-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.65
Rot. Bonds7

About methyl 5-[[2-methyl-5-[(3-propan-2-ylbenzoyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[[2-methyl-5-[(3-propan-2-ylbenzoyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 76903461) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is methyl 5-[[2-methyl-5-[(3-propan-2-ylbenzoyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-methyl-5-[(3-propan-2-ylbenzoyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID76903461
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Namemethyl 5-[[2-methyl-5-[(3-propan-2-ylbenzoyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cc(NC(=O)c4cccc(C(C)C)c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C27H28N4O3/c1-16(2)18-6-5-7-19(10-18)26(32)30-22-9-8-17(3)21(12-22)14-28-23-11-20-13-24(27(33)34-4)31-25(20)29-15-23/h5-13,15-16,28H,14H2,1-4H3,(H,29,31)(H,30,32)
InChIKeyKNFWJQMNWXDXIY-UHFFFAOYSA-N
XLogP5.65
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-methyl-5-[(3-propan-2-ylbenzoyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[2-methyl-5-[(3-propan-2-ylbenzoyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 76903461) is methyl 5-[[2-methyl-5-[(3-propan-2-ylbenzoyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-methyl-5-[(3-propan-2-ylbenzoyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[2-methyl-5-[(3-propan-2-ylbenzoyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cccc(C(C)C)c4)ccc3C)cnc2[nH]1.
What is the InChIKey of methyl 5-[[2-methyl-5-[(3-propan-2-ylbenzoyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is KNFWJQMNWXDXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-16(2)18-6-5-7-19(10-18)26(32)30-22-9-8-17(3)21(12-22)14-28-23-11-20-13-24(27(33)34-4)31-25(20)29-15-23/h5-13,15-16,28H,14H2,1-4H3,(H,29,31)(H,30,32).
What are the key properties of methyl 5-[[2-methyl-5-[(3-propan-2-ylbenzoyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[[2-methyl-5-[(3-propan-2-ylbenzoyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 456.55 g/mol, XLogP of 5.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-methyl-5-[(3-propan-2-ylbenzoyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 76903461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).