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

C34H43N5O3S — CID 59944552

IUPACN-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]pyrrolidine-1-carboxamide
SMILESCc1cc(C)cc(-c2[nH]c3ccc(NC(=O)N4CCCC4)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIInChI=1S/C34H43N5O3S/c1-24-20-25(2)22-27(21-24)33-30(31-23-29(13-14-32(31)37-33)36-34(40)39-18-6-7-19-39)15-17-35-16-5-4-8-26-9-11-28(12-10-26)38-43(3,41)42/h9-14,20-23,35,37-38H,4-8,15-19H2,1-3H3,(H,36,40)
InChIKeyOHBMWNLTWAEEAD-UHFFFAOYSA-N
MW601.82 g/mol
LogP6.61
Rot. Bonds12

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

N-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]pyrrolidine-1-carboxamide (PubChem CID 59944552) has the molecular formula C34H43N5O3S and a molecular weight of 601.82 g/mol. Its IUPAC name is N-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]pyrrolidine-1-carboxamide
PubChem CID59944552
Molecular FormulaC34H43N5O3S
Molecular Weight601.82 g/mol
Exact Mass601.31
IUPAC NameN-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]pyrrolidine-1-carboxamide
SMILESCc1cc(C)cc(-c2[nH]c3ccc(NC(=O)N4CCCC4)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIInChI=1S/C34H43N5O3S/c1-24-20-25(2)22-27(21-24)33-30(31-23-29(13-14-32(31)37-33)36-34(40)39-18-6-7-19-39)15-17-35-16-5-4-8-26-9-11-28(12-10-26)38-43(3,41)42/h9-14,20-23,35,37-38H,4-8,15-19H2,1-3H3,(H,36,40)
InChIKeyOHBMWNLTWAEEAD-UHFFFAOYSA-N
XLogP6.61
TPSA106.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.82
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
N-[4-[4-[2-[5-[(1-butylimidazol-2-yl)methyl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide
CID 59944560
2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]indole-1-carboxamide
CID 173281641
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
N-(4-butylphenyl)pyrrolidine-1-carboxamide
CID 6467545
N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]pyrrolidine-1-carboxamide
CID 71970733
2-cyclobutylethyl-[2-[5-(3,5-dimethylphenyl)-4-[2-(4-pyridin-4-ylbutylamino)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropanoyl]tin
CID 142864307
N-[4-[4-(methanesulfonamido)phenyl]butyl]formamide
CID 174389661
N-[4-[4-(methylamino)butyl]phenyl]methanesulfonamide
CID 23316726
2-(3,5-dimethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid
CID 22120674
N-[4-(3-hydroxypropyl)phenyl]azetidine-1-carboxamide
CID 143227744

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]pyrrolidine-1-carboxamide (CID 59944552) is N-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]pyrrolidine-1-carboxamide is Cc1cc(C)cc(-c2[nH]c3ccc(NC(=O)N4CCCC4)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1.
What is the InChIKey of N-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]pyrrolidine-1-carboxamide?
The InChIKey is OHBMWNLTWAEEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O3S/c1-24-20-25(2)22-27(21-24)33-30(31-23-29(13-14-32(31)37-33)36-34(40)39-18-6-7-19-39)15-17-35-16-5-4-8-26-9-11-28(12-10-26)38-43(3,41)42/h9-14,20-23,35,37-38H,4-8,15-19H2,1-3H3,(H,36,40).
What are the key properties of N-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]pyrrolidine-1-carboxamide?
N-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]pyrrolidine-1-carboxamide has a molecular weight of 601.82 g/mol, XLogP of 6.61, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 59944552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).