2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-N,N-diethylacetamide

C35H46N4O3S — CID 18914248

IUPAC2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cc1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIInChI=1S/C35H46N4O3S/c1-6-39(7-2)34(40)24-28-13-16-33-32(23-28)31(35(37-33)29-21-25(3)20-26(4)22-29)17-19-36-18-9-8-10-27-11-14-30(15-12-27)38-43(5,41)42/h11-16,20-23,36-38H,6-10,17-19,24H2,1-5H3
InChIKeyLXGZLTJGKXGDER-UHFFFAOYSA-N
MW602.85 g/mol
LogP6.39
Rot. Bonds15

About 2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-N,N-diethylacetamide

2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-N,N-diethylacetamide (PubChem CID 18914248) has the molecular formula C35H46N4O3S and a molecular weight of 602.85 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-N,N-diethylacetamide
PubChem CID18914248
Molecular FormulaC35H46N4O3S
Molecular Weight602.85 g/mol
Exact Mass602.33
IUPAC Name2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cc1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIInChI=1S/C35H46N4O3S/c1-6-39(7-2)34(40)24-28-13-16-33-32(23-28)31(35(37-33)29-21-25(3)20-26(4)22-29)17-19-36-18-9-8-10-27-11-14-30(15-12-27)38-43(5,41)42/h11-16,20-23,36-38H,6-10,17-19,24H2,1-5H3
InChIKeyLXGZLTJGKXGDER-UHFFFAOYSA-N
XLogP6.39
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.85
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Fluorophenyl)-N,N-dihexyl-1H-indole-3-acetamide
CID 132496
3-(5-{[4-(Aminomethyl)piperidin-1-YL]methyl}-1H-indol-2-YL)quinolin-2(1H)-one
CID 10156987
N-pentanoyl-2-benzyltryptamine
CID 3467177
N-Hexyl-2-phenyl-1H-indole-3-acetamide
CID 10065495
N-(cyanomethyl)-2-[3-(1H-indol-5-yl)phenyl]-4-methylpentanamide
CID 10154619
N,N-Dihexyl-2-(2-phenyl-1H-indol-3-yl)-acetamide
CID 10454732
2-(5-carbamimidoyl-1H-indol-3-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
CID 15511974
N-Methyl-Nalpha-[(2-Methyl-1h-Indol-3-Yl)acetyl]-N-Phenyl-L-Phenylalaninamide
CID 49800090
2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide
CID 18914263
2-(3,5-Dimethyl-phenyl)-3-{2-[4-(4-methanesulfonylamino-phenyl)-butylamino]-ethyl}-1H-indole-5-carboxylic acid diethylamide
CID 18914272
N-[4-(4-{2-[2-(3,5-Dimethyl-phenyl)-5-(morpholine-4-carbonyl)-1H-indol-3-yl]-ethylamino}-butyl)-phenyl]-methanesulfonamide
CID 21254068
N-[4-(4-{2-[5-(1,1-Dimethyl-2-oxo-2-pyrrolidin-1-yl-ethyl)-2-(3,5-dimethyl-phenyl)-1H-indol-3-yl]-ethylamino}-butyl)-phenyl]-methanesulfonamide
CID 21254089

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-N,N-diethylacetamide (CID 18914248) is 2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-N,N-diethylacetamide is CCN(CC)C(=O)Cc1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1.
What is the InChIKey of 2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-N,N-diethylacetamide?
The InChIKey is LXGZLTJGKXGDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O3S/c1-6-39(7-2)34(40)24-28-13-16-33-32(23-28)31(35(37-33)29-21-25(3)20-26(4)22-29)17-19-36-18-9-8-10-27-11-14-30(15-12-27)38-43(5,41)42/h11-16,20-23,36-38H,6-10,17-19,24H2,1-5H3.
What are the key properties of 2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-N,N-diethylacetamide?
2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-N,N-diethylacetamide has a molecular weight of 602.85 g/mol, XLogP of 6.39, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-N,N-diethylacetamide is sourced from PubChem (CID 18914248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).