N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-nitrobenzamide

C23H18FN3O3S — CID 5048644

IUPACN-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-nitrobenzamide
SMILESO=C(NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H18FN3O3S/c24-17-9-5-15(6-10-17)21-22(19-3-1-2-4-20(19)26-21)31-14-13-25-23(28)16-7-11-18(12-8-16)27(29)30/h1-12,26H,13-14H2,(H,25,28)
InChIKeyXHPIPYKEJZUNDO-UHFFFAOYSA-N
MW435.48 g/mol
LogP5.40
Rot. Bonds7

About N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-nitrobenzamide

N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-nitrobenzamide (PubChem CID 5048644) has the molecular formula C23H18FN3O3S and a molecular weight of 435.48 g/mol. Its IUPAC name is N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-nitrobenzamide
PubChem CID5048644
Molecular FormulaC23H18FN3O3S
Molecular Weight435.48 g/mol
Exact Mass435.11
IUPAC NameN-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-nitrobenzamide
SMILESO=C(NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H18FN3O3S/c24-17-9-5-15(6-10-17)21-22(19-3-1-2-4-20(19)26-21)31-14-13-25-23(28)16-7-11-18(12-8-16)27(29)30/h1-12,26H,13-14H2,(H,25,28)
InChIKeyXHPIPYKEJZUNDO-UHFFFAOYSA-N
XLogP5.40
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-phenyl-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
CID 2156509
N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
CID 2156506
4-methyl-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-nitrobenzamide
CID 4168782
3-fluoro-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 4282547
N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-methoxybenzamide
CID 4103692
2-(4-fluorophenyl)-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]acetamide
CID 5183642
N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-ethoxybenzamide
CID 4277956
4-(diethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 2156549
3-bromo-N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 4140285
4-butoxy-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 4054289
N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4-dimethylbenzamide
CID 3564325
2-ethoxy-N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]naphthalene-1-carboxamide
CID 3468049

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-nitrobenzamide?
The IUPAC name of N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-nitrobenzamide (CID 5048644) is N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-nitrobenzamide is O=C(NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-nitrobenzamide?
The InChIKey is XHPIPYKEJZUNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O3S/c24-17-9-5-15(6-10-17)21-22(19-3-1-2-4-20(19)26-21)31-14-13-25-23(28)16-7-11-18(12-8-16)27(29)30/h1-12,26H,13-14H2,(H,25,28).
What are the key properties of N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-nitrobenzamide?
N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-nitrobenzamide has a molecular weight of 435.48 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-nitrobenzamide is sourced from PubChem (CID 5048644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).