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

C30H33N5O4 — CID 90269705

IUPACmethyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(COc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)cnc2[nH]1
InChIInChI=1S/C30H33N5O4/c1-20-4-9-25(32-29(36)23-7-5-21(6-8-23)18-35-12-10-34(2)11-13-35)16-27(20)39-19-22-14-24-15-26(30(37)38-3)33-28(24)31-17-22/h4-9,14-17H,10-13,18-19H2,1-3H3,(H,31,33)(H,32,36)
InChIKeyYZVYNRPUNWMXHS-UHFFFAOYSA-N
MW527.63 g/mol
LogP4.24
Rot. Bonds8

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

methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 90269705) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenoxy]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]phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID90269705
Molecular FormulaC30H33N5O4
Molecular Weight527.63 g/mol
Exact Mass527.25
IUPAC Namemethyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(COc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)cnc2[nH]1
InChIInChI=1S/C30H33N5O4/c1-20-4-9-25(32-29(36)23-7-5-21(6-8-23)18-35-12-10-34(2)11-13-35)16-27(20)39-19-22-14-24-15-26(30(37)38-3)33-28(24)31-17-22/h4-9,14-17H,10-13,18-19H2,1-3H3,(H,31,33)(H,32,36)
InChIKeyYZVYNRPUNWMXHS-UHFFFAOYSA-N
XLogP4.24
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N~1~-(4-Fluorophenyl)-N'~1~-(4-((2-((2-(morpholin-4-yl)ethyl)carbamoyl)-1H-pyrrolo(2,3-b)pyridin-4-yl)oxy)phenyl)cyclopropane-1,1-dicarboxamide
CID 24956525
4-{[2-({3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl}amino)-1H-1,3-benzodiazol-5-yl]oxy}-N-methylpyridine-2-carboxamide
CID 11489166
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-6-phenylpyridine-2-carboxamide
CID 21081778
Piperazine, 1-(3-((1-methylethyl)amino)-2-pyridinyl)-4-((6-(phenylmethoxy)-1H-indol-2-yl)carbonyl)-
CID 453392
[4-(2-pyridin-3-yloxyethyl)piperazin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone
CID 71724971
[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 117881423
methyl 5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 118558232
(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-2-one
CID 122600989
6-phenyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-4-carboxamide
CID 127034162
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-phenylpyridine-2-carboxamide
CID 127036375
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-(4-methoxyphenyl)pyridine-2-carboxamide
CID 127036377
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-(3-methylphenyl)pyridine-2-carboxamide
CID 127036409

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenoxy]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]phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 90269705) is methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenoxy]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]phenoxy]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]phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(COc3cc(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]phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is YZVYNRPUNWMXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-20-4-9-25(32-29(36)23-7-5-21(6-8-23)18-35-12-10-34(2)11-13-35)16-27(20)39-19-22-14-24-15-26(30(37)38-3)33-28(24)31-17-22/h4-9,14-17H,10-13,18-19H2,1-3H3,(H,31,33)(H,32,36).
What are the key properties of methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 527.63 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 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]phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 90269705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).