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

C24H22N4O3 — CID 90258756

IUPACmethyl 5-[[3-(benzamidomethyl)phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cccc(CNC(=O)c4ccccc4)c3)cnc2[nH]1
InChIInChI=1S/C24H22N4O3/c1-31-24(30)21-12-19-11-20(15-26-22(19)28-21)25-13-16-6-5-7-17(10-16)14-27-23(29)18-8-3-2-4-9-18/h2-12,15,25H,13-14H2,1H3,(H,26,28)(H,27,29)
InChIKeyZUWNHFMMOZJYEJ-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.89
Rot. Bonds7

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

methyl 5-[[3-(benzamidomethyl)phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 90258756) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is methyl 5-[[3-(benzamidomethyl)phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-(benzamidomethyl)phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID90258756
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Namemethyl 5-[[3-(benzamidomethyl)phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cccc(CNC(=O)c4ccccc4)c3)cnc2[nH]1
InChIInChI=1S/C24H22N4O3/c1-31-24(30)21-12-19-11-20(15-26-22(19)28-21)25-13-16-6-5-7-17(10-16)14-27-23(29)18-8-3-2-4-9-18/h2-12,15,25H,13-14H2,1H3,(H,26,28)(H,27,29)
InChIKeyZUWNHFMMOZJYEJ-UHFFFAOYSA-N
XLogP3.89
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(benzylcarbamoyl)-1H-indole-2-carboxylate
CID 129094981
methyl 5-[2-(5-benzamido-2-methylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 118558247
4-methoxy-N-[[3-[[(4-methoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 4118576
methyl 5-[[[5-[[4-(dimethylamino)benzoyl]amino]-2-methylbenzoyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76901936
5-(benzylamino)-N-[(3-methylphenyl)methyl]pyridine-3-carboxamide
CID 109231789
N-[(3-tert-butylphenyl)methyl]benzamide
CID 58788636
methyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]benzoate
CID 28640040
methyl 4-[[3-(benzylcarbamoyl)phenyl]carbamoyl]benzoate
CID 28638986
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
methyl 3-[(4-fluoroanilino)methyl]benzoate
CID 86720703
methyl 3-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109257227
N-benzyl-2-[(4-fluorophenyl)methylamino]pyrimidine-5-carboxamide
CID 109255220

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-(benzamidomethyl)phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[3-(benzamidomethyl)phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 90258756) is methyl 5-[[3-(benzamidomethyl)phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-(benzamidomethyl)phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[3-(benzamidomethyl)phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(NCc3cccc(CNC(=O)c4ccccc4)c3)cnc2[nH]1.
What is the InChIKey of methyl 5-[[3-(benzamidomethyl)phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is ZUWNHFMMOZJYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-31-24(30)21-12-19-11-20(15-26-22(19)28-21)25-13-16-6-5-7-17(10-16)14-27-23(29)18-8-3-2-4-9-18/h2-12,15,25H,13-14H2,1H3,(H,26,28)(H,27,29).
What are the key properties of methyl 5-[[3-(benzamidomethyl)phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[[3-(benzamidomethyl)phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 414.47 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-(benzamidomethyl)phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 90258756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).