ethyl 6-isocyano-1-[(3-nitronaphthalen-1-yl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

C22H16N4O4 — CID 172528625

IUPACethyl 6-isocyano-1-[(3-nitronaphthalen-1-yl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILES[C-]#[N+]c1ccc2cc(C(=O)OCC)n(Cc3cc([N+](=O)[O-])cc4ccccc34)c2n1
InChIInChI=1S/C22H16N4O4/c1-3-30-22(27)19-12-15-8-9-20(23-2)24-21(15)25(19)13-16-11-17(26(28)29)10-14-6-4-5-7-18(14)16/h4-12H,3,13H2,1H3
InChIKeyWHBRGYDDAQDAFZ-UHFFFAOYSA-N
MW400.39 g/mol
LogP4.87
Rot. Bonds5

About ethyl 6-isocyano-1-[(3-nitronaphthalen-1-yl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

ethyl 6-isocyano-1-[(3-nitronaphthalen-1-yl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 172528625) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is ethyl 6-isocyano-1-[(3-nitronaphthalen-1-yl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-isocyano-1-[(3-nitronaphthalen-1-yl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID172528625
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC Nameethyl 6-isocyano-1-[(3-nitronaphthalen-1-yl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILES[C-]#[N+]c1ccc2cc(C(=O)OCC)n(Cc3cc([N+](=O)[O-])cc4ccccc34)c2n1
InChIInChI=1S/C22H16N4O4/c1-3-30-22(27)19-12-15-8-9-20(23-2)24-21(15)25(19)13-16-11-17(26(28)29)10-14-6-4-5-7-18(14)16/h4-12H,3,13H2,1H3
InChIKeyWHBRGYDDAQDAFZ-UHFFFAOYSA-N
XLogP4.87
TPSA91.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-cyano-1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 172528483
ethyl 5-nitro-1-propylindole-2-carboxylate
CID 12068604
1-(bromomethyl)-3-nitronaphthalene
CID 12749181
ethyl 1-[(7-fluoronaphthalen-1-yl)methyl]-5-methylindole-2-carboxylate
CID 68580497
ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-4-carboxylate
CID 150903847
ethyl 1-(2-aminoethyl)-6-bromopyrrolo[2,3-b]pyridine-2-carboxylate
CID 167438492
ethyl 3-[ethyl(phenyl)carbamoyl]-5-nitrobenzoate
CID 18190788
ethyl 2-amino-6-bromo-4-nitrobenzoate
CID 171020802
ethyl 7-nitronaphthalene-2-carboxylate
CID 171990152
ethyl 5-methyl-1-(4-nitrobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 4195476
ethyl 2-methylquinoline-3-carboxylate;2,4,6-trinitrophenol
CID 45047891
ethyl 4-butyl-6-nitronaphthalene-2-carboxylate
CID 12002574

Frequently Asked Questions

What is the IUPAC name of ethyl 6-isocyano-1-[(3-nitronaphthalen-1-yl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-isocyano-1-[(3-nitronaphthalen-1-yl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 172528625) is ethyl 6-isocyano-1-[(3-nitronaphthalen-1-yl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-isocyano-1-[(3-nitronaphthalen-1-yl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-isocyano-1-[(3-nitronaphthalen-1-yl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is [C-]#[N+]c1ccc2cc(C(=O)OCC)n(Cc3cc([N+](=O)[O-])cc4ccccc34)c2n1.
What is the InChIKey of ethyl 6-isocyano-1-[(3-nitronaphthalen-1-yl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is WHBRGYDDAQDAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4/c1-3-30-22(27)19-12-15-8-9-20(23-2)24-21(15)25(19)13-16-11-17(26(28)29)10-14-6-4-5-7-18(14)16/h4-12H,3,13H2,1H3.
What are the key properties of ethyl 6-isocyano-1-[(3-nitronaphthalen-1-yl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
ethyl 6-isocyano-1-[(3-nitronaphthalen-1-yl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 400.39 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-isocyano-1-[(3-nitronaphthalen-1-yl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 172528625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).