2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide

C24H21N3O3S — CID 3383567

IUPAC2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide
SMILESCc1ccccc1Cn1cc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C24H21N3O3S/c1-17-6-2-3-7-18(17)14-26-15-23(21-8-4-5-9-22(21)26)31-16-24(28)25-19-10-12-20(13-11-19)27(29)30/h2-13,15H,14,16H2,1H3,(H,25,28)
InChIKeyLCWKNUKVWHHNCB-UHFFFAOYSA-N
MW431.52 g/mol
LogP5.64
Rot. Bonds7

About 2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide

2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide (PubChem CID 3383567) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide
PubChem CID3383567
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide
SMILESCc1ccccc1Cn1cc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C24H21N3O3S/c1-17-6-2-3-7-18(17)14-26-15-23(21-8-4-5-9-22(21)26)31-16-24(28)25-19-10-12-20(13-11-19)27(29)30/h2-13,15H,14,16H2,1H3,(H,25,28)
InChIKeyLCWKNUKVWHHNCB-UHFFFAOYSA-N
XLogP5.64
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 55.64
H-Bond Donors ≤ 51
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 2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide (CID 3383567) is 2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide is Cc1ccccc1Cn1cc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of 2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
The InChIKey is LCWKNUKVWHHNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-17-6-2-3-7-18(17)14-26-15-23(21-8-4-5-9-22(21)26)31-16-24(28)25-19-10-12-20(13-11-19)27(29)30/h2-13,15H,14,16H2,1H3,(H,25,28).
What are the key properties of 2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide has a molecular weight of 431.52 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 3383567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).