N-[4-[4-[benzyl-[2-[2-(3,5-dimethylphenyl)-5-(3-ethyl-2-oxoimidazolidin-1-yl)-1H-indol-3-yl]ethyl]amino]butyl]phenyl]methanesulfonamide

C41H49N5O3S — CID 70226997

IUPACN-[4-[4-[benzyl-[2-[2-(3,5-dimethylphenyl)-5-(3-ethyl-2-oxoimidazolidin-1-yl)-1H-indol-3-yl]ethyl]amino]butyl]phenyl]methanesulfonamide
SMILESCCN1CCN(c2ccc3[nH]c(-c4cc(C)cc(C)c4)c(CCN(CCCCc4ccc(NS(C)(=O)=O)cc4)Cc4ccccc4)c3c2)C1=O
InChIInChI=1S/C41H49N5O3S/c1-5-45-23-24-46(41(45)47)36-18-19-39-38(28-36)37(40(42-39)34-26-30(2)25-31(3)27-34)20-22-44(29-33-12-7-6-8-13-33)21-10-9-11-32-14-16-35(17-15-32)43-50(4,48)49/h6-8,12-19,25-28,42-43H,5,9-11,20-24,29H2,1-4H3
InChIKeyPBGFSPOJXGGOAX-UHFFFAOYSA-N
MW691.94 g/mol
LogP8.15
Rot. Bonds15

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

N-[4-[4-[benzyl-[2-[2-(3,5-dimethylphenyl)-5-(3-ethyl-2-oxoimidazolidin-1-yl)-1H-indol-3-yl]ethyl]amino]butyl]phenyl]methanesulfonamide (PubChem CID 70226997) has the molecular formula C41H49N5O3S and a molecular weight of 691.94 g/mol. Its IUPAC name is N-[4-[4-[benzyl-[2-[2-(3,5-dimethylphenyl)-5-(3-ethyl-2-oxoimidazolidin-1-yl)-1H-indol-3-yl]ethyl]amino]butyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[benzyl-[2-[2-(3,5-dimethylphenyl)-5-(3-ethyl-2-oxoimidazolidin-1-yl)-1H-indol-3-yl]ethyl]amino]butyl]phenyl]methanesulfonamide
PubChem CID70226997
Molecular FormulaC41H49N5O3S
Molecular Weight691.94 g/mol
Exact Mass691.36
IUPAC NameN-[4-[4-[benzyl-[2-[2-(3,5-dimethylphenyl)-5-(3-ethyl-2-oxoimidazolidin-1-yl)-1H-indol-3-yl]ethyl]amino]butyl]phenyl]methanesulfonamide
SMILESCCN1CCN(c2ccc3[nH]c(-c4cc(C)cc(C)c4)c(CCN(CCCCc4ccc(NS(C)(=O)=O)cc4)Cc4ccccc4)c3c2)C1=O
InChIInChI=1S/C41H49N5O3S/c1-5-45-23-24-46(41(45)47)36-18-19-39-38(28-36)37(40(42-39)34-26-30(2)25-31(3)27-34)20-22-44(29-33-12-7-6-8-13-33)21-10-9-11-32-14-16-35(17-15-32)43-50(4,48)49/h6-8,12-19,25-28,42-43H,5,9-11,20-24,29H2,1-4H3
InChIKeyPBGFSPOJXGGOAX-UHFFFAOYSA-N
XLogP8.15
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.94
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[4-[benzyl-[2-[2-(3,5-dimethylphenyl)-5-(3-ethyl-2-oxoimidazolidin-1-yl)-1H-indol-3-yl]ethyl]amino]butyl]phenyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-N,N-diethylacetamide
CID 18914248
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
N-{4-[4-(2-{2-(3,5-Dimethyl-phenyl)-5-[2-(2,5-dimethyl-pyrrolidin-1-yl)-1,1-dimethyl-2-oxo-ethyl]-1H-indol-3-yl}-ethylamino)-butyl]-phenyl}-methanesulfonamide
CID 44214108
N-{4-[4-(2-{2-(3,5-Dimethyl-phenyl)-5-[2-(2,5-dimethyl-pyrrolidin-1-yl)-2-oxo-ethyl]-1H-indol-3-yl}-ethylamino)-butyl]-phenyl}-methanesulfonamide
CID 44292827
2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-N,N-dimethylacetamide
CID 44292838
2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-N,N-diethylpropanamide
CID 44293070
N-[4-(4-{2-[2-(3,5-Dimethyl-phenyl)-1H-indol-3-yl]-ethylamino}-butyl)-phenyl]-methanesulfonamide
CID 10074296
N-(2,4-dimethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 24132144
1-[4-(4-{2-[2-(3,5-Dimethyl-phenyl)-1H-indol-3-yl]-ethylamino}-butyl)-phenyl]-3-ethyl-urea
CID 44267036
1-[4-(4-{2-[2-(3,5-Dimethyl-phenyl)-1H-indol-3-yl]-ethylamino}-butyl)-phenyl]-3-methyl-urea
CID 44267054
1-(2-(5-cyano-2-(4-fluorophenyl)-1H-indol-3-yl)ethyl)-3-(methylsulfonyl)urea
CID 44447945
N-(4-(4-(3,5-Di-tert-butylphenyl)piperazin-1-yl)butyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2(5H)-carboxamide
CID 117872686

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[benzyl-[2-[2-(3,5-dimethylphenyl)-5-(3-ethyl-2-oxoimidazolidin-1-yl)-1H-indol-3-yl]ethyl]amino]butyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-[benzyl-[2-[2-(3,5-dimethylphenyl)-5-(3-ethyl-2-oxoimidazolidin-1-yl)-1H-indol-3-yl]ethyl]amino]butyl]phenyl]methanesulfonamide (CID 70226997) is N-[4-[4-[benzyl-[2-[2-(3,5-dimethylphenyl)-5-(3-ethyl-2-oxoimidazolidin-1-yl)-1H-indol-3-yl]ethyl]amino]butyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-[benzyl-[2-[2-(3,5-dimethylphenyl)-5-(3-ethyl-2-oxoimidazolidin-1-yl)-1H-indol-3-yl]ethyl]amino]butyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-[benzyl-[2-[2-(3,5-dimethylphenyl)-5-(3-ethyl-2-oxoimidazolidin-1-yl)-1H-indol-3-yl]ethyl]amino]butyl]phenyl]methanesulfonamide is CCN1CCN(c2ccc3[nH]c(-c4cc(C)cc(C)c4)c(CCN(CCCCc4ccc(NS(C)(=O)=O)cc4)Cc4ccccc4)c3c2)C1=O.
What is the InChIKey of N-[4-[4-[benzyl-[2-[2-(3,5-dimethylphenyl)-5-(3-ethyl-2-oxoimidazolidin-1-yl)-1H-indol-3-yl]ethyl]amino]butyl]phenyl]methanesulfonamide?
The InChIKey is PBGFSPOJXGGOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N5O3S/c1-5-45-23-24-46(41(45)47)36-18-19-39-38(28-36)37(40(42-39)34-26-30(2)25-31(3)27-34)20-22-44(29-33-12-7-6-8-13-33)21-10-9-11-32-14-16-35(17-15-32)43-50(4,48)49/h6-8,12-19,25-28,42-43H,5,9-11,20-24,29H2,1-4H3.
What are the key properties of N-[4-[4-[benzyl-[2-[2-(3,5-dimethylphenyl)-5-(3-ethyl-2-oxoimidazolidin-1-yl)-1H-indol-3-yl]ethyl]amino]butyl]phenyl]methanesulfonamide?
N-[4-[4-[benzyl-[2-[2-(3,5-dimethylphenyl)-5-(3-ethyl-2-oxoimidazolidin-1-yl)-1H-indol-3-yl]ethyl]amino]butyl]phenyl]methanesulfonamide has a molecular weight of 691.94 g/mol, XLogP of 8.15, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[benzyl-[2-[2-(3,5-dimethylphenyl)-5-(3-ethyl-2-oxoimidazolidin-1-yl)-1H-indol-3-yl]ethyl]amino]butyl]phenyl]methanesulfonamide is sourced from PubChem (CID 70226997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).