N-[2-[2-(3-methylphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide

C28H32N2O2S — CID 24825403

IUPACN-[2-[2-(3-methylphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cccc(C)c3)[nH]c3ccccc23)cc1
InChIInChI=1S/C28H32N2O2S/c1-3-4-5-10-22-14-16-24(17-15-22)33(31,32)29-19-18-26-25-12-6-7-13-27(25)30-28(26)23-11-8-9-21(2)20-23/h6-9,11-17,20,29-30H,3-5,10,18-19H2,1-2H3
InChIKeyVFHPBVRCUAQAEN-UHFFFAOYSA-N
MW460.64 g/mol
LogP6.40
Rot. Bonds10

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

N-[2-[2-(3-methylphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide (PubChem CID 24825403) has the molecular formula C28H32N2O2S and a molecular weight of 460.64 g/mol. Its IUPAC name is N-[2-[2-(3-methylphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(3-methylphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide
PubChem CID24825403
Molecular FormulaC28H32N2O2S
Molecular Weight460.64 g/mol
Exact Mass460.22
IUPAC NameN-[2-[2-(3-methylphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cccc(C)c3)[nH]c3ccccc23)cc1
InChIInChI=1S/C28H32N2O2S/c1-3-4-5-10-22-14-16-24(17-15-22)33(31,32)29-19-18-26-25-12-6-7-13-27(25)30-28(26)23-11-8-9-21(2)20-23/h6-9,11-17,20,29-30H,3-5,10,18-19H2,1-2H3
InChIKeyVFHPBVRCUAQAEN-UHFFFAOYSA-N
XLogP6.40
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.64
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-methylphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide?
The IUPAC name of N-[2-[2-(3-methylphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide (CID 24825403) is N-[2-[2-(3-methylphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide.
What is the SMILES notation for N-[2-[2-(3-methylphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide?
The canonical SMILES for N-[2-[2-(3-methylphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide is CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cccc(C)c3)[nH]c3ccccc23)cc1.
What is the InChIKey of N-[2-[2-(3-methylphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide?
The InChIKey is VFHPBVRCUAQAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2S/c1-3-4-5-10-22-14-16-24(17-15-22)33(31,32)29-19-18-26-25-12-6-7-13-27(25)30-28(26)23-11-8-9-21(2)20-23/h6-9,11-17,20,29-30H,3-5,10,18-19H2,1-2H3.
What are the key properties of N-[2-[2-(3-methylphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide?
N-[2-[2-(3-methylphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide has a molecular weight of 460.64 g/mol, XLogP of 6.40, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-methylphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide is sourced from PubChem (CID 24825403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).