N-[4-[4-[2-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide

C29H35N3O2S — CID 10074296

IUPACN-[4-[4-[2-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide
SMILESCc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIInChI=1S/C29H35N3O2S/c1-21-18-22(2)20-24(19-21)29-27(26-9-4-5-10-28(26)31-29)15-17-30-16-7-6-8-23-11-13-25(14-12-23)32-35(3,33)34/h4-5,9-14,18-20,30-32H,6-8,15-17H2,1-3H3
InChIKeyRRLFSIAYEBCALH-UHFFFAOYSA-N
MW489.69 g/mol
LogP5.98
Rot. Bonds11

About N-[4-[4-[2-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide

N-[4-[4-[2-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide (PubChem CID 10074296) has the molecular formula C29H35N3O2S and a molecular weight of 489.69 g/mol. Its IUPAC name is N-[4-[4-[2-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[2-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide
PubChem CID10074296
Molecular FormulaC29H35N3O2S
Molecular Weight489.69 g/mol
Exact Mass489.24
IUPAC NameN-[4-[4-[2-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide
SMILESCc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIInChI=1S/C29H35N3O2S/c1-21-18-22(2)20-24(19-21)29-27(26-9-4-5-10-28(26)31-29)15-17-30-16-7-6-8-23-11-13-25(14-12-23)32-35(3,33)34/h4-5,9-14,18-20,30-32H,6-8,15-17H2,1-3H3
InChIKeyRRLFSIAYEBCALH-UHFFFAOYSA-N
XLogP5.98
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.69
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[4-[4-[2-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-[2-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide (CID 10074296) is N-[4-[4-[2-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-[2-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-[2-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide is Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1.
What is the InChIKey of N-[4-[4-[2-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide?
The InChIKey is RRLFSIAYEBCALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2S/c1-21-18-22(2)20-24(19-21)29-27(26-9-4-5-10-28(26)31-29)15-17-30-16-7-6-8-23-11-13-25(14-12-23)32-35(3,33)34/h4-5,9-14,18-20,30-32H,6-8,15-17H2,1-3H3.
What are the key properties of N-[4-[4-[2-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide?
N-[4-[4-[2-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide has a molecular weight of 489.69 g/mol, XLogP of 5.98, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide is sourced from PubChem (CID 10074296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).