4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate

C42H66N6O6Si2 — CID 158788637

IUPAC4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(ccn2COCC[Si](C)(C)C)c1NC1CCCCC1.C[Si](C)(C)CCOCn1ccc2c(NC3CCCCC3)c(C(=O)O)cnc21
InChIInChI=1S/C22H35N3O3Si.C20H31N3O3Si/c1-5-28-22(26)19-15-23-21-18(20(19)24-17-9-7-6-8-10-17)11-12-25(21)16-27-13-14-29(2,3)4;1-27(2,3)12-11-26-14-23-10-9-16-18(22-15-7-5-4-6-8-15)17(20(24)25)13-21-19(16)23/h11-12,15,17H,5-10,13-14,16H2,1-4H3,(H,23,24);9-10,13,15H,4-8,11-12,14H2,1-3H3,(H,21,22)(H,24,25)
InChIKeyIRZNCKZKXDPJKT-UHFFFAOYSA-N
MW807.20 g/mol
LogP10.06
Rot. Bonds17

About 4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate

4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 158788637) has the molecular formula C42H66N6O6Si2 and a molecular weight of 807.20 g/mol. Its IUPAC name is 4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID158788637
Molecular FormulaC42H66N6O6Si2
Molecular Weight807.20 g/mol
Exact Mass806.46
IUPAC Name4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(ccn2COCC[Si](C)(C)C)c1NC1CCCCC1.C[Si](C)(C)CCOCn1ccc2c(NC3CCCCC3)c(C(=O)O)cnc21
InChIInChI=1S/C22H35N3O3Si.C20H31N3O3Si/c1-5-28-22(26)19-15-23-21-18(20(19)24-17-9-7-6-8-10-17)11-12-25(21)16-27-13-14-29(2,3)4;1-27(2,3)12-11-26-14-23-10-9-16-18(22-15-7-5-4-6-8-15)17(20(24)25)13-21-19(16)23/h11-12,15,17H,5-10,13-14,16H2,1-4H3,(H,23,24);9-10,13,15H,4-8,11-12,14H2,1-3H3,(H,21,22)(H,24,25)
InChIKeyIRZNCKZKXDPJKT-UHFFFAOYSA-N
XLogP10.06
TPSA141.76 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.20
LogP ≤ 510.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate with MolForge

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Related Compounds

US10981906, Example 68B
CID 138595337
US10981906, Example 24
CID 138595380
US10981906, Example 68A
CID 138595382
US10981906, Example 141
CID 138595473
US10981906, Example 34
CID 138624621
US10981906, Example 123
CID 138624632
Methyl 3-(cyclohexylamino)-2-imidazo[1,2-a]pyridin-6-ylimidazo[1,2-a]pyridine-6-carboxylate
CID 155558622
ethyl 4-[[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 59291865
ethyl 4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 59291895
propan-2-yl 4-[[(3R,4R)-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595389
propan-2-yl 4-[[(3R,4R)-1-(3-fluoropyrrolidine-1-carbonyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595392
2-methoxyethyl 4-[[(3R,4R)-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595396

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of 4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate (CID 158788637) is 4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for 4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for 4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(ccn2COCC[Si](C)(C)C)c1NC1CCCCC1.C[Si](C)(C)CCOCn1ccc2c(NC3CCCCC3)c(C(=O)O)cnc21.
What is the InChIKey of 4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is IRZNCKZKXDPJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3Si.C20H31N3O3Si/c1-5-28-22(26)19-15-23-21-18(20(19)24-17-9-7-6-8-10-17)11-12-25(21)16-27-13-14-29(2,3)4;1-27(2,3)12-11-26-14-23-10-9-16-18(22-15-7-5-4-6-8-15)17(20(24)25)13-21-19(16)23/h11-12,15,17H,5-10,13-14,16H2,1-4H3,(H,23,24);9-10,13,15H,4-8,11-12,14H2,1-3H3,(H,21,22)(H,24,25).
What are the key properties of 4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate?
4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 807.20 g/mol, XLogP of 10.06, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 4-(cyclohexylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 158788637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).