4,6-dichloro-2-(4-fluorophenyl)-3-[(E)-2-nitroethenyl]-1H-indole

C16H9Cl2FN2O2 — CID 6288139

IUPAC4,6-dichloro-2-(4-fluorophenyl)-3-[(E)-2-nitroethenyl]-1H-indole
SMILESO=[N+]([O-])/C=C/c1c(-c2ccc(F)cc2)[nH]c2cc(Cl)cc(Cl)c12
InChIInChI=1S/C16H9Cl2FN2O2/c17-10-7-13(18)15-12(5-6-21(22)23)16(20-14(15)8-10)9-1-3-11(19)4-2-9/h1-8,20H/b6-5+
InChIKeySIVAVCSTMOULNR-AATRIKPKSA-N
MW351.16 g/mol
LogP5.53
Rot. Bonds3

About 4,6-dichloro-2-(4-fluorophenyl)-3-[(E)-2-nitroethenyl]-1H-indole

4,6-dichloro-2-(4-fluorophenyl)-3-[(E)-2-nitroethenyl]-1H-indole (PubChem CID 6288139) has the molecular formula C16H9Cl2FN2O2 and a molecular weight of 351.16 g/mol. Its IUPAC name is 4,6-dichloro-2-(4-fluorophenyl)-3-[(E)-2-nitroethenyl]-1H-indole.

Molecular Properties

Compound Name4,6-dichloro-2-(4-fluorophenyl)-3-[(E)-2-nitroethenyl]-1H-indole
PubChem CID6288139
Molecular FormulaC16H9Cl2FN2O2
Molecular Weight351.16 g/mol
Exact Mass350.00
IUPAC Name4,6-dichloro-2-(4-fluorophenyl)-3-[(E)-2-nitroethenyl]-1H-indole
SMILESO=[N+]([O-])/C=C/c1c(-c2ccc(F)cc2)[nH]c2cc(Cl)cc(Cl)c12
InChIInChI=1S/C16H9Cl2FN2O2/c17-10-7-13(18)15-12(5-6-21(22)23)16(20-14(15)8-10)9-1-3-11(19)4-2-9/h1-8,20H/b6-5+
InChIKeySIVAVCSTMOULNR-AATRIKPKSA-N
XLogP5.53
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.16
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

4,6-dichloro-2-(4-methylsulfanylphenyl)-1H-indole-3-carbaldehyde
CID 4564550
6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylic acid
CID 87799565
2-chloro-1-fluoro-4-[(E)-2-nitroethenyl]benzene
CID 66807417
[6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-3-[(E)-2-nitroethenyl]-1H-indol-4-yl] acetate
CID 174533867
2-chloro-6-fluoro-3-(2-nitroethenyl)quinoline
CID 53396804
6-fluoro-3-[(Z)-2-nitroethenyl]-1H-indole
CID 124637317
5-fluoro-3-(2-nitroethenyl)-1H-indole
CID 2774669
4,6-dichloro-2-pyridin-2-yl-1H-indole-3-carbaldehyde
CID 4637543
2-[4,6-dichloro-2-(4-methylphenyl)-1H-indol-3-yl]acetic acid
CID 5138090
2-(3-chlorophenyl)-4,6-difluoro-1H-indole-3-carbaldehyde
CID 87406062
2-(4-chlorophenyl)-5-nitro-1H-indole-3-carbaldehyde
CID 3822875
4,6-dichloro-3-[(E)-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
CID 10669300

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-(4-fluorophenyl)-3-[(E)-2-nitroethenyl]-1H-indole?
The IUPAC name of 4,6-dichloro-2-(4-fluorophenyl)-3-[(E)-2-nitroethenyl]-1H-indole (CID 6288139) is 4,6-dichloro-2-(4-fluorophenyl)-3-[(E)-2-nitroethenyl]-1H-indole.
What is the SMILES notation for 4,6-dichloro-2-(4-fluorophenyl)-3-[(E)-2-nitroethenyl]-1H-indole?
The canonical SMILES for 4,6-dichloro-2-(4-fluorophenyl)-3-[(E)-2-nitroethenyl]-1H-indole is O=[N+]([O-])/C=C/c1c(-c2ccc(F)cc2)[nH]c2cc(Cl)cc(Cl)c12.
What is the InChIKey of 4,6-dichloro-2-(4-fluorophenyl)-3-[(E)-2-nitroethenyl]-1H-indole?
The InChIKey is SIVAVCSTMOULNR-AATRIKPKSA-N. The full InChI is InChI=1S/C16H9Cl2FN2O2/c17-10-7-13(18)15-12(5-6-21(22)23)16(20-14(15)8-10)9-1-3-11(19)4-2-9/h1-8,20H/b6-5+.
What are the key properties of 4,6-dichloro-2-(4-fluorophenyl)-3-[(E)-2-nitroethenyl]-1H-indole?
4,6-dichloro-2-(4-fluorophenyl)-3-[(E)-2-nitroethenyl]-1H-indole has a molecular weight of 351.16 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-(4-fluorophenyl)-3-[(E)-2-nitroethenyl]-1H-indole is sourced from PubChem (CID 6288139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).