4-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid

C14H14N2O5 — CID 141284239

IUPAC4-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)n1cc(C(=O)O)c2c(C=O)ccnc21
InChIInChI=1S/C14H14N2O5/c1-14(2,3)21-13(20)16-6-9(12(18)19)10-8(7-17)4-5-15-11(10)16/h4-7H,1-3H3,(H,18,19)
InChIKeyXAKHFBZSYKYWRF-UHFFFAOYSA-N
MW290.28 g/mol
LogP2.33
Rot. Bonds2

About 4-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid

4-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid (PubChem CID 141284239) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is 4-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid
PubChem CID141284239
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name4-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)n1cc(C(=O)O)c2c(C=O)ccnc21
InChIInChI=1S/C14H14N2O5/c1-14(2,3)21-13(20)16-6-9(12(18)19)10-8(7-17)4-5-15-11(10)16/h4-7H,1-3H3,(H,18,19)
InChIKeyXAKHFBZSYKYWRF-UHFFFAOYSA-N
XLogP2.33
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-formylimidazole-1-carboxylate
CID 23138513
2-[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]methylamino]-3-methylpentanoic acid
CID 76744051
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
1-O-tert-butyl 4-O-methyl 3-formylindole-1,4-dicarboxylate
CID 91756313
tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate
CID 58298320
tert-butyl 2-formyl-3,4-dimethylpyrrole-1-carboxylate
CID 86586103
tert-butyl 7-chloro-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 130133313
5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
CID 53403123
1-O-tert-butyl 3-O-methyl 4-[[(4,4,4-trifluoro-1,1-dihydroxybutan-2-ylidene)amino]methyl]pyrrolo[2,3-b]pyridine-1,3-dicarboxylate
CID 162562267
tert-butyl 3-formyl-5-phenylmethoxypyrrolo[2,3-c]pyridine-1-carboxylate
CID 10712970
tert-butyl 3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 11132071
tert-butyl 3-(aminomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 71748494

Frequently Asked Questions

What is the IUPAC name of 4-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The IUPAC name of 4-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid (CID 141284239) is 4-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for 4-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)n1cc(C(=O)O)c2c(C=O)ccnc21.
What is the InChIKey of 4-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The InChIKey is XAKHFBZSYKYWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-14(2,3)21-13(20)16-6-9(12(18)19)10-8(7-17)4-5-15-11(10)16/h4-7H,1-3H3,(H,18,19).
What are the key properties of 4-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid?
4-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid has a molecular weight of 290.28 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 141284239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).