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

C26H23N5O3 — CID 76900625

IUPACmethyl 5-[[5-(1H-indole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccc5[nH]ccc5c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C26H23N5O3/c1-15-3-5-20(30-25(32)17-4-6-22-16(9-17)7-8-27-22)11-19(15)13-28-21-10-18-12-23(26(33)34-2)31-24(18)29-14-21/h3-12,14,27-28H,13H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyQEACCOSLYWQSQM-UHFFFAOYSA-N
MW453.50 g/mol
LogP5.00
Rot. Bonds6

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

methyl 5-[[5-(1H-indole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 76900625) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is methyl 5-[[5-(1H-indole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-(1H-indole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID76900625
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Namemethyl 5-[[5-(1H-indole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccc5[nH]ccc5c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C26H23N5O3/c1-15-3-5-20(30-25(32)17-4-6-22-16(9-17)7-8-27-22)11-19(15)13-28-21-10-18-12-23(26(33)34-2)31-24(18)29-14-21/h3-12,14,27-28H,13H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyQEACCOSLYWQSQM-UHFFFAOYSA-N
XLogP5.00
TPSA111.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[5-(1H-indole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-(1H-indole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[5-(1H-indole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 76900625) is methyl 5-[[5-(1H-indole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[5-(1H-indole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[5-(1H-indole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccc5[nH]ccc5c4)ccc3C)cnc2[nH]1.
What is the InChIKey of methyl 5-[[5-(1H-indole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is QEACCOSLYWQSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3/c1-15-3-5-20(30-25(32)17-4-6-22-16(9-17)7-8-27-22)11-19(15)13-28-21-10-18-12-23(26(33)34-2)31-24(18)29-14-21/h3-12,14,27-28H,13H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of methyl 5-[[5-(1H-indole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[[5-(1H-indole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 453.50 g/mol, XLogP of 5.00, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-(1H-indole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 76900625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).