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

C37H47N5O2S — CID 59944560

IUPACN-[4-[4-[2-[5-[(1-butylimidazol-2-yl)methyl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide
SMILESCCCCn1ccnc1Cc1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIInChI=1S/C37H47N5O2S/c1-5-6-20-42-21-19-39-36(42)26-30-12-15-35-34(25-30)33(37(40-35)31-23-27(2)22-28(3)24-31)16-18-38-17-8-7-9-29-10-13-32(14-11-29)41-45(4,43)44/h10-15,19,21-25,38,40-41H,5-9,16-18,20,26H2,1-4H3
InChIKeyCHCXYBRJCYEMJR-UHFFFAOYSA-N
MW625.88 g/mol
LogP7.57
Rot. Bonds16

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

N-[4-[4-[2-[5-[(1-butylimidazol-2-yl)methyl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide (PubChem CID 59944560) has the molecular formula C37H47N5O2S and a molecular weight of 625.88 g/mol. Its IUPAC name is N-[4-[4-[2-[5-[(1-butylimidazol-2-yl)methyl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[2-[5-[(1-butylimidazol-2-yl)methyl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide
PubChem CID59944560
Molecular FormulaC37H47N5O2S
Molecular Weight625.88 g/mol
Exact Mass625.35
IUPAC NameN-[4-[4-[2-[5-[(1-butylimidazol-2-yl)methyl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide
SMILESCCCCn1ccnc1Cc1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIInChI=1S/C37H47N5O2S/c1-5-6-20-42-21-19-39-36(42)26-30-12-15-35-34(25-30)33(37(40-35)31-23-27(2)22-28(3)24-31)16-18-38-17-8-7-9-29-10-13-32(14-11-29)41-45(4,43)44/h10-15,19,21-25,38,40-41H,5-9,16-18,20,26H2,1-4H3
InChIKeyCHCXYBRJCYEMJR-UHFFFAOYSA-N
XLogP7.57
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.88
LogP ≤ 57.57
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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Related Compounds

N-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]pyrrolidine-1-carboxamide
CID 59944552
2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]indole-1-carboxamide
CID 173281641
N-[4-[4-[2-[2-[3,5-di(propan-2-yl)phenyl]-5-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide
CID 101137358
2-[2-(3,5-dimethylphenyl)-3-[2-[[5-[4-(methanesulfonamido)phenyl]-1-oxo-1-phenylmethoxypentan-2-yl]amino]ethyl]-1H-indol-5-yl]-2-methylpropanoic acid
CID 67662749
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
4-[(1-butylimidazol-2-yl)methyl]aniline
CID 70226116
N-[4-[4-(methylamino)butyl]phenyl]methanesulfonamide
CID 23316726
2-[2-(3,5-dimethylphenyl)-3-[(2R)-1-(4-pyridin-4-ylbutylamino)propan-2-yl]-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide
CID 10257059
N-[4-[4-(methanesulfonamido)phenyl]butyl]formamide
CID 174389661
N-[2-(2-methylimidazol-1-yl)ethyl]pentan-1-amine
CID 61492853
4-[5-butyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5145781
1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-(2-pyridin-3-ylethylamino)ethyl]-1H-indol-5-yl]-2-methylpropan-1-one
CID 101132442

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-[5-[(1-butylimidazol-2-yl)methyl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-[2-[5-[(1-butylimidazol-2-yl)methyl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide (CID 59944560) is N-[4-[4-[2-[5-[(1-butylimidazol-2-yl)methyl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-[2-[5-[(1-butylimidazol-2-yl)methyl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-[2-[5-[(1-butylimidazol-2-yl)methyl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide is CCCCn1ccnc1Cc1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1.
What is the InChIKey of N-[4-[4-[2-[5-[(1-butylimidazol-2-yl)methyl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide?
The InChIKey is CHCXYBRJCYEMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O2S/c1-5-6-20-42-21-19-39-36(42)26-30-12-15-35-34(25-30)33(37(40-35)31-23-27(2)22-28(3)24-31)16-18-38-17-8-7-9-29-10-13-32(14-11-29)41-45(4,43)44/h10-15,19,21-25,38,40-41H,5-9,16-18,20,26H2,1-4H3.
What are the key properties of N-[4-[4-[2-[5-[(1-butylimidazol-2-yl)methyl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide?
N-[4-[4-[2-[5-[(1-butylimidazol-2-yl)methyl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide has a molecular weight of 625.88 g/mol, XLogP of 7.57, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-[5-[(1-butylimidazol-2-yl)methyl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide is sourced from PubChem (CID 59944560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).