methyl 2-[(2-iodo-4,5-dimethoxybenzoyl)-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]acetate

C25H32IN3O6Si — CID 150074414

IUPACmethyl 2-[(2-iodo-4,5-dimethoxybenzoyl)-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]acetate
SMILESCOC(=O)CN(C(=O)c1cc(OC)c(OC)cc1I)c1ccnc2c1ccn2COCC[Si](C)(C)C
InChIInChI=1S/C25H32IN3O6Si/c1-32-21-13-18(19(26)14-22(21)33-2)25(31)29(15-23(30)34-3)20-7-9-27-24-17(20)8-10-28(24)16-35-11-12-36(4,5)6/h7-10,13-14H,11-12,15-16H2,1-6H3
InChIKeyDPYNPNSSOVUPIF-UHFFFAOYSA-N
MW625.54 g/mol
LogP4.79
Rot. Bonds11

About methyl 2-[(2-iodo-4,5-dimethoxybenzoyl)-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]acetate

methyl 2-[(2-iodo-4,5-dimethoxybenzoyl)-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]acetate (PubChem CID 150074414) has the molecular formula C25H32IN3O6Si and a molecular weight of 625.54 g/mol. Its IUPAC name is methyl 2-[(2-iodo-4,5-dimethoxybenzoyl)-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-iodo-4,5-dimethoxybenzoyl)-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]acetate
PubChem CID150074414
Molecular FormulaC25H32IN3O6Si
Molecular Weight625.54 g/mol
Exact Mass625.11
IUPAC Namemethyl 2-[(2-iodo-4,5-dimethoxybenzoyl)-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]acetate
SMILESCOC(=O)CN(C(=O)c1cc(OC)c(OC)cc1I)c1ccnc2c1ccn2COCC[Si](C)(C)C
InChIInChI=1S/C25H32IN3O6Si/c1-32-21-13-18(19(26)14-22(21)33-2)25(31)29(15-23(30)34-3)20-7-9-27-24-17(20)8-10-28(24)16-35-11-12-36(4,5)6/h7-10,13-14H,11-12,15-16H2,1-6H3
InChIKeyDPYNPNSSOVUPIF-UHFFFAOYSA-N
XLogP4.79
TPSA92.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.54
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-cyclohexyl-4,5-dimethoxybenzamide;9-cyclohexyl-4,5-dimethoxy-14-(2-trimethylsilylethoxymethyl)-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one;2-[(4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 157174484
2-fluoro-N-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]benzamide
CID 139945913
N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide
CID 66629643
1-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-methoxyethyl)urea
CID 162141681
trimethyl-[2-[(4-pyrazol-1-ylpyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl]silane
CID 163832201
1-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[3-(dimethylamino)propyl]urea
CID 161353980
methyl 2-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]acetate
CID 140891564
tert-butyl N-[[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]methyl]carbamate
CID 159521192
4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxamide
CID 71258387
2-[(3-iodo-2-methoxypyrrol-1-yl)methoxy]ethyl-trimethylsilane
CID 175229511
trimethyl-[2-[(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl]silane
CID 59420154
5-bromo-N-propan-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
CID 162477897

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-iodo-4,5-dimethoxybenzoyl)-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]acetate?
The IUPAC name of methyl 2-[(2-iodo-4,5-dimethoxybenzoyl)-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]acetate (CID 150074414) is methyl 2-[(2-iodo-4,5-dimethoxybenzoyl)-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]acetate.
What is the SMILES notation for methyl 2-[(2-iodo-4,5-dimethoxybenzoyl)-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]acetate?
The canonical SMILES for methyl 2-[(2-iodo-4,5-dimethoxybenzoyl)-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]acetate is COC(=O)CN(C(=O)c1cc(OC)c(OC)cc1I)c1ccnc2c1ccn2COCC[Si](C)(C)C.
What is the InChIKey of methyl 2-[(2-iodo-4,5-dimethoxybenzoyl)-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]acetate?
The InChIKey is DPYNPNSSOVUPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32IN3O6Si/c1-32-21-13-18(19(26)14-22(21)33-2)25(31)29(15-23(30)34-3)20-7-9-27-24-17(20)8-10-28(24)16-35-11-12-36(4,5)6/h7-10,13-14H,11-12,15-16H2,1-6H3.
What are the key properties of methyl 2-[(2-iodo-4,5-dimethoxybenzoyl)-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]acetate?
methyl 2-[(2-iodo-4,5-dimethoxybenzoyl)-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]acetate has a molecular weight of 625.54 g/mol, XLogP of 4.79, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-iodo-4,5-dimethoxybenzoyl)-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]acetate is sourced from PubChem (CID 150074414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).