tert-butyl 1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine-6-carboxylate

C18H17N3O6S — CID 56672046

IUPACtert-butyl 1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)c1cnc2ccn(S(=O)(=O)c3ccccc3[N+](=O)[O-])c2c1
InChIInChI=1S/C18H17N3O6S/c1-18(2,3)27-17(22)12-10-15-13(19-11-12)8-9-20(15)28(25,26)16-7-5-4-6-14(16)21(23)24/h4-11H,1-3H3
InChIKeySWKCTKIIXLBPFT-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.14
Rot. Bonds4

About tert-butyl 1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine-6-carboxylate

tert-butyl 1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine-6-carboxylate (PubChem CID 56672046) has the molecular formula C18H17N3O6S and a molecular weight of 403.42 g/mol. Its IUPAC name is tert-butyl 1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine-6-carboxylate
PubChem CID56672046
Molecular FormulaC18H17N3O6S
Molecular Weight403.42 g/mol
Exact Mass403.08
IUPAC Nametert-butyl 1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)c1cnc2ccn(S(=O)(=O)c3ccccc3[N+](=O)[O-])c2c1
InChIInChI=1S/C18H17N3O6S/c1-18(2,3)27-17(22)12-10-15-13(19-11-12)8-9-20(15)28(25,26)16-7-5-4-6-14(16)21(23)24/h4-11H,1-3H3
InChIKeySWKCTKIIXLBPFT-UHFFFAOYSA-N
XLogP3.14
TPSA121.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine-6-carboxylate (CID 56672046) is tert-butyl 1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine-6-carboxylate is CC(C)(C)OC(=O)c1cnc2ccn(S(=O)(=O)c3ccccc3[N+](=O)[O-])c2c1.
What is the InChIKey of tert-butyl 1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine-6-carboxylate?
The InChIKey is SWKCTKIIXLBPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6S/c1-18(2,3)27-17(22)12-10-15-13(19-11-12)8-9-20(15)28(25,26)16-7-5-4-6-14(16)21(23)24/h4-11H,1-3H3.
What are the key properties of tert-butyl 1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine-6-carboxylate?
tert-butyl 1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine-6-carboxylate has a molecular weight of 403.42 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine-6-carboxylate is sourced from PubChem (CID 56672046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).