1,5-difluoro-2,4-bis(6-nitro-1H-indol-3-yl)pentan-3-one

C21H16F2N4O5 — CID 151809049

IUPAC1,5-difluoro-2,4-bis(6-nitro-1H-indol-3-yl)pentan-3-one
SMILESO=C(C(CF)c1c[nH]c2cc([N+](=O)[O-])ccc12)C(CF)c1c[nH]c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C21H16F2N4O5/c22-7-15(17-9-24-19-5-11(26(29)30)1-3-13(17)19)21(28)16(8-23)18-10-25-20-6-12(27(31)32)2-4-14(18)20/h1-6,9-10,15-16,24-25H,7-8H2
InChIKeySAFKDJRXQUCBIZ-UHFFFAOYSA-N
MW442.38 g/mol
LogP4.84
Rot. Bonds8

About 1,5-difluoro-2,4-bis(6-nitro-1H-indol-3-yl)pentan-3-one

1,5-difluoro-2,4-bis(6-nitro-1H-indol-3-yl)pentan-3-one (PubChem CID 151809049) has the molecular formula C21H16F2N4O5 and a molecular weight of 442.38 g/mol. Its IUPAC name is 1,5-difluoro-2,4-bis(6-nitro-1H-indol-3-yl)pentan-3-one.

Molecular Properties

Compound Name1,5-difluoro-2,4-bis(6-nitro-1H-indol-3-yl)pentan-3-one
PubChem CID151809049
Molecular FormulaC21H16F2N4O5
Molecular Weight442.38 g/mol
Exact Mass442.11
IUPAC Name1,5-difluoro-2,4-bis(6-nitro-1H-indol-3-yl)pentan-3-one
SMILESO=C(C(CF)c1c[nH]c2cc([N+](=O)[O-])ccc12)C(CF)c1c[nH]c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C21H16F2N4O5/c22-7-15(17-9-24-19-5-11(26(29)30)1-3-13(17)19)21(28)16(8-23)18-10-25-20-6-12(27(31)32)2-4-14(18)20/h1-6,9-10,15-16,24-25H,7-8H2
InChIKeySAFKDJRXQUCBIZ-UHFFFAOYSA-N
XLogP4.84
TPSA134.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 54.84
H-Bond Donors ≤ 52
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 1,5-difluoro-2,4-bis(6-nitro-1H-indol-3-yl)pentan-3-one?
The IUPAC name of 1,5-difluoro-2,4-bis(6-nitro-1H-indol-3-yl)pentan-3-one (CID 151809049) is 1,5-difluoro-2,4-bis(6-nitro-1H-indol-3-yl)pentan-3-one.
What is the SMILES notation for 1,5-difluoro-2,4-bis(6-nitro-1H-indol-3-yl)pentan-3-one?
The canonical SMILES for 1,5-difluoro-2,4-bis(6-nitro-1H-indol-3-yl)pentan-3-one is O=C(C(CF)c1c[nH]c2cc([N+](=O)[O-])ccc12)C(CF)c1c[nH]c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 1,5-difluoro-2,4-bis(6-nitro-1H-indol-3-yl)pentan-3-one?
The InChIKey is SAFKDJRXQUCBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O5/c22-7-15(17-9-24-19-5-11(26(29)30)1-3-13(17)19)21(28)16(8-23)18-10-25-20-6-12(27(31)32)2-4-14(18)20/h1-6,9-10,15-16,24-25H,7-8H2.
What are the key properties of 1,5-difluoro-2,4-bis(6-nitro-1H-indol-3-yl)pentan-3-one?
1,5-difluoro-2,4-bis(6-nitro-1H-indol-3-yl)pentan-3-one has a molecular weight of 442.38 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-difluoro-2,4-bis(6-nitro-1H-indol-3-yl)pentan-3-one is sourced from PubChem (CID 151809049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).