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

C25H23N3O3S — CID 4168782

IUPAC4-methyl-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-nitrobenzamide
SMILESCc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H23N3O3S/c1-16-7-10-18(11-8-16)23-24(20-5-3-4-6-21(20)27-23)32-14-13-26-25(29)19-12-9-17(2)22(15-19)28(30)31/h3-12,15,27H,13-14H2,1-2H3,(H,26,29)
InChIKeyABEZDJSQHFCVCD-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.88
Rot. Bonds7

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

4-methyl-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-nitrobenzamide (PubChem CID 4168782) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is 4-methyl-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-nitrobenzamide
PubChem CID4168782
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name4-methyl-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-nitrobenzamide
SMILESCc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H23N3O3S/c1-16-7-10-18(11-8-16)23-24(20-5-3-4-6-21(20)27-23)32-14-13-26-25(29)19-12-9-17(2)22(15-19)28(30)31/h3-12,15,27H,13-14H2,1-2H3,(H,26,29)
InChIKeyABEZDJSQHFCVCD-UHFFFAOYSA-N
XLogP5.88
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.88
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

3-fluoro-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 4282547
3-methoxy-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 3249034
N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4-dimethylbenzamide
CID 3564325
4-phenyl-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
CID 2156509
N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-methylbenzamide
CID 4107374
N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
CID 2156506
2-(4-fluorophenyl)-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]acetamide
CID 5183642
2-chloro-6-fluoro-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 5183643
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607
N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 2156545
4-butoxy-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 4054289
N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-methoxybenzamide
CID 4103692

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-nitrobenzamide (CID 4168782) is 4-methyl-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-nitrobenzamide is Cc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-methyl-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-nitrobenzamide?
The InChIKey is ABEZDJSQHFCVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-16-7-10-18(11-8-16)23-24(20-5-3-4-6-21(20)27-23)32-14-13-26-25(29)19-12-9-17(2)22(15-19)28(30)31/h3-12,15,27H,13-14H2,1-2H3,(H,26,29).
What are the key properties of 4-methyl-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-nitrobenzamide?
4-methyl-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-nitrobenzamide has a molecular weight of 445.54 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 4168782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).