1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid;1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid;methanol;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

C37H52N6O7Si2 — CID 158335869

IUPAC1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid;1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid;methanol;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)N1CCc2cc(C(=O)O)cnc21.CC(C)(C)[Si](C)(C)n1ccc2cc(C(=O)O)cnc21.CO.O=C(O)c1cnc2[nH]ccc2c1
InChIInChI=1S/C14H22N2O2Si.C14H20N2O2Si.C8H6N2O2.CH4O/c2*1-14(2,3)19(4,5)16-7-6-10-8-11(13(17)18)9-15-12(10)16;11-8(12)6-3-5-1-2-9-7(5)10-4-6;1-2/h8-9H,6-7H2,1-5H3,(H,17,18);6-9H,1-5H3,(H,17,18);1-4H,(H,9,10)(H,11,12);2H,1H3
InChIKeyGQOMKTNUIFJGEM-UHFFFAOYSA-N
MW749.03 g/mol
LogP7.60
Rot. Bonds5

About 1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid;1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid;methanol;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid;1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid;methanol;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 158335869) has the molecular formula C37H52N6O7Si2 and a molecular weight of 749.03 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid;1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid;methanol;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid;1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid;methanol;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID158335869
Molecular FormulaC37H52N6O7Si2
Molecular Weight749.03 g/mol
Exact Mass748.34
IUPAC Name1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid;1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid;methanol;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)N1CCc2cc(C(=O)O)cnc21.CC(C)(C)[Si](C)(C)n1ccc2cc(C(=O)O)cnc21.CO.O=C(O)c1cnc2[nH]ccc2c1
InChIInChI=1S/C14H22N2O2Si.C14H20N2O2Si.C8H6N2O2.CH4O/c2*1-14(2,3)19(4,5)16-7-6-10-8-11(13(17)18)9-15-12(10)16;11-8(12)6-3-5-1-2-9-7(5)10-4-6;1-2/h8-9H,6-7H2,1-5H3,(H,17,18);6-9H,1-5H3,(H,17,18);1-4H,(H,9,10)(H,11,12);2H,1H3
InChIKeyGQOMKTNUIFJGEM-UHFFFAOYSA-N
XLogP7.60
TPSA194.76 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.03
LogP ≤ 57.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid;1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid;methanol;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid with MolForge

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Related Compounds

4-({1-[5-(hydroxymethyl)pyridine-2-yl]piperidine-4-yl}amino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 24958855
(R)-6-((1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)(methyl)amino)nicotinic acid
CID 68029369
1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 21907018
4-Methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 53412901
2-((1H-pyrrolo(2,3-b)pyridine-4-yl)methylamino)-5-fluoronicotinic acid
CID 11514746
6-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)pyridine-3-carboxylic acid
CID 69274400
3-[[2-fluoro-6-[(5-fluoro-3-pyridinyl)methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 140268710
6-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;methane;2,2,2-trifluoroacetic acid
CID 157278584
1H-Pyrrolo[2,3-B]pyridine-5-carboxylic acid, 1-[(1,1-dimethylethyl)dimethylsilyl]-
CID 49758895
1H-Pyrrolo[2,3-B]pyridine-5-carboxylic acid, 1-[tris(1-methylethyl)silyl]-
CID 49759021
4-[[(1R,5S)-8-[5-(hydroxymethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 57928292
4-[[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 57928445

Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid;1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid;methanol;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid;1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid;methanol;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 158335869) is 1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid;1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid;methanol;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid;1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid;methanol;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid;1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid;methanol;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is CC(C)(C)[Si](C)(C)N1CCc2cc(C(=O)O)cnc21.CC(C)(C)[Si](C)(C)n1ccc2cc(C(=O)O)cnc21.CO.O=C(O)c1cnc2[nH]ccc2c1.
What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid;1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid;methanol;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is GQOMKTNUIFJGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2Si.C14H20N2O2Si.C8H6N2O2.CH4O/c2*1-14(2,3)19(4,5)16-7-6-10-8-11(13(17)18)9-15-12(10)16;11-8(12)6-3-5-1-2-9-7(5)10-4-6;1-2/h8-9H,6-7H2,1-5H3,(H,17,18);6-9H,1-5H3,(H,17,18);1-4H,(H,9,10)(H,11,12);2H,1H3.
What are the key properties of 1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid;1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid;methanol;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid;1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid;methanol;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 749.03 g/mol, XLogP of 7.60, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid;1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid;methanol;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 158335869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).