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

C37H48N4O3S — CID 21254089

IUPACN-[4-[4-[2-[2-(3,5-dimethylphenyl)-5-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide
SMILESCc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CCCC4)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIInChI=1S/C37H48N4O3S/c1-26-22-27(2)24-29(23-26)35-32(17-19-38-18-7-6-10-28-11-14-31(15-12-28)40-45(5,43)44)33-25-30(13-16-34(33)39-35)37(3,4)36(42)41-20-8-9-21-41/h11-16,22-25,38-40H,6-10,17-21H2,1-5H3
InChIKeyVYKQSRLLIVRENL-UHFFFAOYSA-N
MW628.88 g/mol
LogP6.88
Rot. Bonds13

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

N-[4-[4-[2-[2-(3,5-dimethylphenyl)-5-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide (PubChem CID 21254089) has the molecular formula C37H48N4O3S and a molecular weight of 628.88 g/mol. Its IUPAC name is N-[4-[4-[2-[2-(3,5-dimethylphenyl)-5-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[2-[2-(3,5-dimethylphenyl)-5-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide
PubChem CID21254089
Molecular FormulaC37H48N4O3S
Molecular Weight628.88 g/mol
Exact Mass628.34
IUPAC NameN-[4-[4-[2-[2-(3,5-dimethylphenyl)-5-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide
SMILESCc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CCCC4)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIInChI=1S/C37H48N4O3S/c1-26-22-27(2)24-29(23-26)35-32(17-19-38-18-7-6-10-28-11-14-31(15-12-28)40-45(5,43)44)33-25-30(13-16-34(33)39-35)37(3,4)36(42)41-20-8-9-21-41/h11-16,22-25,38-40H,6-10,17-21H2,1-5H3
InChIKeyVYKQSRLLIVRENL-UHFFFAOYSA-N
XLogP6.88
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.88
LogP ≤ 56.88
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

N,N-Dihexyl-2-(2-phenyl-1H-indol-3-yl)-acetamide
CID 10454732
CID 156599545
CID 156599545
2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-N,N-diethylacetamide
CID 18914248
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
2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-N,N-di(propan-2-yl)-1H-indole-5-carboxamide
CID 44292977
2-(2-(3,5-dimethylphenyl)-3-{2-[4-(4-methanesulfonylamino-phenyl)butylamino]ethyl}-1H-indol-5-yl)-2-methylpropionic acid ethyl ester
CID 44293054
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-{2-(3,5-dimethyl-phenyl)-3-[(S)-1-methyl-2-(4-pyridin-4-yl-butylamino)-ethyl]-1H-indol-5-yl}-2-methyl-propan-1-one
CID 9808288
2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-N,N-bis(2-methylpropyl)-1H-indole-5-carboxamide
CID 10258643
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-[2-(3,5-dimethylphenyl)-5-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-[2-[2-(3,5-dimethylphenyl)-5-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide (CID 21254089) is N-[4-[4-[2-[2-(3,5-dimethylphenyl)-5-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-[2-[2-(3,5-dimethylphenyl)-5-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-[2-[2-(3,5-dimethylphenyl)-5-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide is Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CCCC4)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1.
What is the InChIKey of N-[4-[4-[2-[2-(3,5-dimethylphenyl)-5-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide?
The InChIKey is VYKQSRLLIVRENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O3S/c1-26-22-27(2)24-29(23-26)35-32(17-19-38-18-7-6-10-28-11-14-31(15-12-28)40-45(5,43)44)33-25-30(13-16-34(33)39-35)37(3,4)36(42)41-20-8-9-21-41/h11-16,22-25,38-40H,6-10,17-21H2,1-5H3.
What are the key properties of N-[4-[4-[2-[2-(3,5-dimethylphenyl)-5-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide?
N-[4-[4-[2-[2-(3,5-dimethylphenyl)-5-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide has a molecular weight of 628.88 g/mol, XLogP of 6.88, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-[2-(3,5-dimethylphenyl)-5-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide is sourced from PubChem (CID 21254089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).