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

C25H24N4O3 — CID 76903459

IUPACmethyl 5-[[2-methyl-5-[(3-methylbenzoyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cc(NC(=O)c4cccc(C)c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C25H24N4O3/c1-15-5-4-6-17(9-15)24(30)28-20-8-7-16(2)19(11-20)13-26-21-10-18-12-22(25(31)32-3)29-23(18)27-14-21/h4-12,14,26H,13H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyVDKNUODMWOFZMW-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.83
Rot. Bonds6

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

methyl 5-[[2-methyl-5-[(3-methylbenzoyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 76903459) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is methyl 5-[[2-methyl-5-[(3-methylbenzoyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-methyl-5-[(3-methylbenzoyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID76903459
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Namemethyl 5-[[2-methyl-5-[(3-methylbenzoyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cc(NC(=O)c4cccc(C)c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C25H24N4O3/c1-15-5-4-6-17(9-15)24(30)28-20-8-7-16(2)19(11-20)13-26-21-10-18-12-22(25(31)32-3)29-23(18)27-14-21/h4-12,14,26H,13H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyVDKNUODMWOFZMW-UHFFFAOYSA-N
XLogP4.83
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.83
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-methylbenzoyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[2-methyl-5-[(3-methylbenzoyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 76903459) is methyl 5-[[2-methyl-5-[(3-methylbenzoyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-methyl-5-[(3-methylbenzoyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[2-methyl-5-[(3-methylbenzoyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cccc(C)c4)ccc3C)cnc2[nH]1.
What is the InChIKey of methyl 5-[[2-methyl-5-[(3-methylbenzoyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is VDKNUODMWOFZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-15-5-4-6-17(9-15)24(30)28-20-8-7-16(2)19(11-20)13-26-21-10-18-12-22(25(31)32-3)29-23(18)27-14-21/h4-12,14,26H,13H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of methyl 5-[[2-methyl-5-[(3-methylbenzoyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[[2-methyl-5-[(3-methylbenzoyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 4.83, 6 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-methylbenzoyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 76903459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).