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

C22H21N5O3 — CID 76900805

IUPACmethyl 5-[[2-methyl-5-(1H-pyrrole-3-carbonylamino)phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc[nH]c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C22H21N5O3/c1-13-3-4-17(26-21(28)14-5-6-23-10-14)8-16(13)11-24-18-7-15-9-19(22(29)30-2)27-20(15)25-12-18/h3-10,12,23-24H,11H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyUAARXTWABOMTPO-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.85
Rot. Bonds6

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

methyl 5-[[2-methyl-5-(1H-pyrrole-3-carbonylamino)phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 76900805) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is methyl 5-[[2-methyl-5-(1H-pyrrole-3-carbonylamino)phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-methyl-5-(1H-pyrrole-3-carbonylamino)phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID76900805
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Namemethyl 5-[[2-methyl-5-(1H-pyrrole-3-carbonylamino)phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc[nH]c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C22H21N5O3/c1-13-3-4-17(26-21(28)14-5-6-23-10-14)8-16(13)11-24-18-7-15-9-19(22(29)30-2)27-20(15)25-12-18/h3-10,12,23-24H,11H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyUAARXTWABOMTPO-UHFFFAOYSA-N
XLogP3.85
TPSA111.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-methyl-5-(1H-pyrrole-3-carbonylamino)phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[2-methyl-5-(1H-pyrrole-3-carbonylamino)phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 76900805) is methyl 5-[[2-methyl-5-(1H-pyrrole-3-carbonylamino)phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-methyl-5-(1H-pyrrole-3-carbonylamino)phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[2-methyl-5-(1H-pyrrole-3-carbonylamino)phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc[nH]c4)ccc3C)cnc2[nH]1.
What is the InChIKey of methyl 5-[[2-methyl-5-(1H-pyrrole-3-carbonylamino)phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is UAARXTWABOMTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-13-3-4-17(26-21(28)14-5-6-23-10-14)8-16(13)11-24-18-7-15-9-19(22(29)30-2)27-20(15)25-12-18/h3-10,12,23-24H,11H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of methyl 5-[[2-methyl-5-(1H-pyrrole-3-carbonylamino)phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[[2-methyl-5-(1H-pyrrole-3-carbonylamino)phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 403.44 g/mol, XLogP of 3.85, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-methyl-5-(1H-pyrrole-3-carbonylamino)phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 76900805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).