3-[2-(4,4-difluorocyclohexyl)oxy-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine

C21H21F2N3O4 — CID 90416612

IUPAC3-[2-(4,4-difluorocyclohexyl)oxy-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine
SMILESCOc1nccc2c(-c3cc([N+](=O)[O-])ccc3OC3CCC(F)(F)CC3)cn(C)c12
InChIInChI=1S/C21H21F2N3O4/c1-25-12-17(15-7-10-24-20(29-2)19(15)25)16-11-13(26(27)28)3-4-18(16)30-14-5-8-21(22,23)9-6-14/h3-4,7,10-12,14H,5-6,8-9H2,1-2H3
InChIKeyPLQYYQNRONGNQM-UHFFFAOYSA-N
MW417.41 g/mol
LogP5.11
Rot. Bonds5

About 3-[2-(4,4-difluorocyclohexyl)oxy-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine

3-[2-(4,4-difluorocyclohexyl)oxy-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine (PubChem CID 90416612) has the molecular formula C21H21F2N3O4 and a molecular weight of 417.41 g/mol. Its IUPAC name is 3-[2-(4,4-difluorocyclohexyl)oxy-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name3-[2-(4,4-difluorocyclohexyl)oxy-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine
PubChem CID90416612
Molecular FormulaC21H21F2N3O4
Molecular Weight417.41 g/mol
Exact Mass417.15
IUPAC Name3-[2-(4,4-difluorocyclohexyl)oxy-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine
SMILESCOc1nccc2c(-c3cc([N+](=O)[O-])ccc3OC3CCC(F)(F)CC3)cn(C)c12
InChIInChI=1S/C21H21F2N3O4/c1-25-12-17(15-7-10-24-20(29-2)19(15)25)16-11-13(26(27)28)3-4-18(16)30-14-5-8-21(22,23)9-6-14/h3-4,7,10-12,14H,5-6,8-9H2,1-2H3
InChIKeyPLQYYQNRONGNQM-UHFFFAOYSA-N
XLogP5.11
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.41
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[2-(4,4-difluorocyclohexyl)oxy-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine?
The IUPAC name of 3-[2-(4,4-difluorocyclohexyl)oxy-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine (CID 90416612) is 3-[2-(4,4-difluorocyclohexyl)oxy-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine.
What is the SMILES notation for 3-[2-(4,4-difluorocyclohexyl)oxy-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine?
The canonical SMILES for 3-[2-(4,4-difluorocyclohexyl)oxy-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine is COc1nccc2c(-c3cc([N+](=O)[O-])ccc3OC3CCC(F)(F)CC3)cn(C)c12.
What is the InChIKey of 3-[2-(4,4-difluorocyclohexyl)oxy-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine?
The InChIKey is PLQYYQNRONGNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O4/c1-25-12-17(15-7-10-24-20(29-2)19(15)25)16-11-13(26(27)28)3-4-18(16)30-14-5-8-21(22,23)9-6-14/h3-4,7,10-12,14H,5-6,8-9H2,1-2H3.
What are the key properties of 3-[2-(4,4-difluorocyclohexyl)oxy-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine?
3-[2-(4,4-difluorocyclohexyl)oxy-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine has a molecular weight of 417.41 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,4-difluorocyclohexyl)oxy-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine is sourced from PubChem (CID 90416612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).