methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C30H34N6O3 — CID 90269703

IUPACmethyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(CNc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)cnc2[nH]1
InChIInChI=1S/C30H34N6O3/c1-20-4-9-25(33-29(37)23-7-5-21(6-8-23)19-36-12-10-35(2)11-13-36)16-26(20)31-17-22-14-24-15-27(30(38)39-3)34-28(24)32-18-22/h4-9,14-16,18,31H,10-13,17,19H2,1-3H3,(H,32,34)(H,33,37)
InChIKeyGEHQOWRSLCZLQC-UHFFFAOYSA-N
MW526.64 g/mol
LogP4.27
Rot. Bonds8

About methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 90269703) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID90269703
Molecular FormulaC30H34N6O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC Namemethyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(CNc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)cnc2[nH]1
InChIInChI=1S/C30H34N6O3/c1-20-4-9-25(33-29(37)23-7-5-21(6-8-23)19-36-12-10-35(2)11-13-36)16-26(20)31-17-22-14-24-15-27(30(38)39-3)34-28(24)32-18-22/h4-9,14-16,18,31H,10-13,17,19H2,1-3H3,(H,32,34)(H,33,37)
InChIKeyGEHQOWRSLCZLQC-UHFFFAOYSA-N
XLogP4.27
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]methyl]-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-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 90269703) is methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(CNc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)cnc2[nH]1.
What is the InChIKey of methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is GEHQOWRSLCZLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-20-4-9-25(33-29(37)23-7-5-21(6-8-23)19-36-12-10-35(2)11-13-36)16-26(20)31-17-22-14-24-15-27(30(38)39-3)34-28(24)32-18-22/h4-9,14-16,18,31H,10-13,17,19H2,1-3H3,(H,32,34)(H,33,37).
What are the key properties of methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 526.64 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 90269703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).