1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole

C34H28F4N4O4 — CID 161295255

IUPAC1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole
SMILESCc1cc2c(ccn2Cc2cc(F)cc(F)c2)c(C)c1[N+](=O)[O-].Cc1cc2c(ccn2Cc2ccc(F)c(F)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/2C17H14F2N2O2/c1-10-5-16-15(11(2)17(10)21(22)23)3-4-20(16)9-12-6-13(18)8-14(19)7-12;1-10-7-16-13(11(2)17(10)21(22)23)5-6-20(16)9-12-3-4-14(18)15(19)8-12/h2*3-8H,9H2,1-2H3
InChIKeyVGWSENZHTKSPED-UHFFFAOYSA-N
MW632.61 g/mol
LogP8.99
Rot. Bonds6

About 1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole

1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole (PubChem CID 161295255) has the molecular formula C34H28F4N4O4 and a molecular weight of 632.61 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole
PubChem CID161295255
Molecular FormulaC34H28F4N4O4
Molecular Weight632.61 g/mol
Exact Mass632.20
IUPAC Name1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole
SMILESCc1cc2c(ccn2Cc2cc(F)cc(F)c2)c(C)c1[N+](=O)[O-].Cc1cc2c(ccn2Cc2ccc(F)c(F)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/2C17H14F2N2O2/c1-10-5-16-15(11(2)17(10)21(22)23)3-4-20(16)9-12-6-13(18)8-14(19)7-12;1-10-7-16-13(11(2)17(10)21(22)23)5-6-20(16)9-12-3-4-14(18)15(19)8-12/h2*3-8H,9H2,1-2H3
InChIKeyVGWSENZHTKSPED-UHFFFAOYSA-N
XLogP8.99
TPSA96.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.61
LogP ≤ 58.99
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 1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole (CID 161295255) is 1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole is Cc1cc2c(ccn2Cc2cc(F)cc(F)c2)c(C)c1[N+](=O)[O-].Cc1cc2c(ccn2Cc2ccc(F)c(F)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole?
The InChIKey is VGWSENZHTKSPED-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H14F2N2O2/c1-10-5-16-15(11(2)17(10)21(22)23)3-4-20(16)9-12-6-13(18)8-14(19)7-12;1-10-7-16-13(11(2)17(10)21(22)23)5-6-20(16)9-12-3-4-14(18)15(19)8-12/h2*3-8H,9H2,1-2H3.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole?
1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole has a molecular weight of 632.61 g/mol, XLogP of 8.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole is sourced from PubChem (CID 161295255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).