2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]indole-1-carboxamide

C30H36N4O3S — CID 173281641

IUPAC2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]indole-1-carboxamide
SMILESCc1cc(C)cc(-c2c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c3ccccc3n2C(N)=O)c1
InChIInChI=1S/C30H36N4O3S/c1-21-18-22(2)20-24(19-21)29-27(26-9-4-5-10-28(26)34(29)30(31)35)15-17-32-16-7-6-8-23-11-13-25(14-12-23)33-38(3,36)37/h4-5,9-14,18-20,32-33H,6-8,15-17H2,1-3H3,(H2,31,35)
InChIKeyIJQKNQGSJJSHHD-UHFFFAOYSA-N
MW532.71 g/mol
LogP5.38
Rot. Bonds11

About 2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]indole-1-carboxamide

2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]indole-1-carboxamide (PubChem CID 173281641) has the molecular formula C30H36N4O3S and a molecular weight of 532.71 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]indole-1-carboxamide.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]indole-1-carboxamide
PubChem CID173281641
Molecular FormulaC30H36N4O3S
Molecular Weight532.71 g/mol
Exact Mass532.25
IUPAC Name2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]indole-1-carboxamide
SMILESCc1cc(C)cc(-c2c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c3ccccc3n2C(N)=O)c1
InChIInChI=1S/C30H36N4O3S/c1-21-18-22(2)20-24(19-21)29-27(26-9-4-5-10-28(26)34(29)30(31)35)15-17-32-16-7-6-8-23-11-13-25(14-12-23)33-38(3,36)37/h4-5,9-14,18-20,32-33H,6-8,15-17H2,1-3H3,(H2,31,35)
InChIKeyIJQKNQGSJJSHHD-UHFFFAOYSA-N
XLogP5.38
TPSA106.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.71
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]indole-1-carboxamide?
The IUPAC name of 2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]indole-1-carboxamide (CID 173281641) is 2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]indole-1-carboxamide.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]indole-1-carboxamide?
The canonical SMILES for 2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]indole-1-carboxamide is Cc1cc(C)cc(-c2c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c3ccccc3n2C(N)=O)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]indole-1-carboxamide?
The InChIKey is IJQKNQGSJJSHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3S/c1-21-18-22(2)20-24(19-21)29-27(26-9-4-5-10-28(26)34(29)30(31)35)15-17-32-16-7-6-8-23-11-13-25(14-12-23)33-38(3,36)37/h4-5,9-14,18-20,32-33H,6-8,15-17H2,1-3H3,(H2,31,35).
What are the key properties of 2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]indole-1-carboxamide?
2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]indole-1-carboxamide has a molecular weight of 532.71 g/mol, XLogP of 5.38, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]indole-1-carboxamide is sourced from PubChem (CID 173281641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).