9H-fluoren-9-ylmethyl 5-nitroindole-1-carboxylate

C23H16N2O4 — CID 58962846

IUPAC9H-fluoren-9-ylmethyl 5-nitroindole-1-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)n1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C23H16N2O4/c26-23(24-12-11-15-13-16(25(27)28)9-10-22(15)24)29-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-13,21H,14H2
InChIKeyFWYRWVZPEVJUPL-UHFFFAOYSA-N
MW384.39 g/mol
LogP5.35
Rot. Bonds3

About 9H-fluoren-9-ylmethyl 5-nitroindole-1-carboxylate

9H-fluoren-9-ylmethyl 5-nitroindole-1-carboxylate (PubChem CID 58962846) has the molecular formula C23H16N2O4 and a molecular weight of 384.39 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 5-nitroindole-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 5-nitroindole-1-carboxylate
PubChem CID58962846
Molecular FormulaC23H16N2O4
Molecular Weight384.39 g/mol
Exact Mass384.11
IUPAC Name9H-fluoren-9-ylmethyl 5-nitroindole-1-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)n1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C23H16N2O4/c26-23(24-12-11-15-13-16(25(27)28)9-10-22(15)24)29-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-13,21H,14H2
InChIKeyFWYRWVZPEVJUPL-UHFFFAOYSA-N
XLogP5.35
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.39
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 9H-fluoren-9-ylmethyl 5-nitroindole-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 5-nitroindole-1-carboxylate (CID 58962846) is 9H-fluoren-9-ylmethyl 5-nitroindole-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 5-nitroindole-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 5-nitroindole-1-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)n1ccc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 5-nitroindole-1-carboxylate?
The InChIKey is FWYRWVZPEVJUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O4/c26-23(24-12-11-15-13-16(25(27)28)9-10-22(15)24)29-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-13,21H,14H2.
What are the key properties of 9H-fluoren-9-ylmethyl 5-nitroindole-1-carboxylate?
9H-fluoren-9-ylmethyl 5-nitroindole-1-carboxylate has a molecular weight of 384.39 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 5-nitroindole-1-carboxylate is sourced from PubChem (CID 58962846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).