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

C37H50N4O3S — CID 18914263

IUPAC2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide
SMILESCCN(CC)C(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIInChI=1S/C37H50N4O3S/c1-8-41(9-2)36(42)37(5,6)30-15-18-34-33(25-30)32(35(39-34)29-23-26(3)22-27(4)24-29)19-21-38-20-11-10-12-28-13-16-31(17-14-28)40-45(7,43)44/h13-18,22-25,38-40H,8-12,19-21H2,1-7H3
InChIKeyVGGMFDLXVKGZNT-UHFFFAOYSA-N
MW630.90 g/mol
LogP7.12
Rot. Bonds15

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

2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide (PubChem CID 18914263) has the molecular formula C37H50N4O3S and a molecular weight of 630.90 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-diethyl-2-methylpropanamide.

Molecular Properties

Compound Name2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide
PubChem CID18914263
Molecular FormulaC37H50N4O3S
Molecular Weight630.90 g/mol
Exact Mass630.36
IUPAC Name2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide
SMILESCCN(CC)C(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIInChI=1S/C37H50N4O3S/c1-8-41(9-2)36(42)37(5,6)30-15-18-34-33(25-30)32(35(39-34)29-23-26(3)22-27(4)24-29)19-21-38-20-11-10-12-28-13-16-31(17-14-28)40-45(7,43)44/h13-18,22-25,38-40H,8-12,19-21H2,1-7H3
InChIKeyVGGMFDLXVKGZNT-UHFFFAOYSA-N
XLogP7.12
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.90
LogP ≤ 57.12
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
(S)-1-(2-aza-bicyclo[2.2.2]octan-2-yl)-2-(2-(3,5-dimethylphenyl)-3-(1-(2-(pyridin-4-yl)ethylamino)propan-2-yl)-1H-indol-5-yl)-2-methylpropan-1-one
CID 10231401
L-arginyl-2,5,7-tris(1,1-dimethylethyl)-L-tryptophyl-N-(2-phenylethyl)-L-argininamide
CID 25242323
Tardioxopiperazine A
CID 10810596
N-pentanoyl-2-benzyltryptamine
CID 3467177
N-Hexyl-2-phenyl-1H-indole-3-acetamide
CID 10065495
N,N-Dihexyl-2-(2-phenyl-1H-indol-3-yl)-acetamide
CID 10454732
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-diethylacetamide
CID 18914248
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-diethyl-2-methylpropanamide?
The IUPAC name of 2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide (CID 18914263) is 2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide.
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-diethyl-2-methylpropanamide?
The canonical SMILES for 2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide is CCN(CC)C(=O)C(C)(C)c1ccc2[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-diethyl-2-methylpropanamide?
The InChIKey is VGGMFDLXVKGZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N4O3S/c1-8-41(9-2)36(42)37(5,6)30-15-18-34-33(25-30)32(35(39-34)29-23-26(3)22-27(4)24-29)19-21-38-20-11-10-12-28-13-16-31(17-14-28)40-45(7,43)44/h13-18,22-25,38-40H,8-12,19-21H2,1-7H3.
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-diethyl-2-methylpropanamide?
2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide has a molecular weight of 630.90 g/mol, XLogP of 7.12, 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-diethyl-2-methylpropanamide is sourced from PubChem (CID 18914263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).