N-[2-(dimethylamino)ethyl]-N-methyl-4-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]benzamide

C33H42N4O3S — CID 58615581

IUPACN-[2-(dimethylamino)ethyl]-N-methyl-4-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]benzamide
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(C(=O)N(C)CCN(C)C)cc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C33H42N4O3S/c1-5-6-7-10-25-13-19-28(20-14-25)41(39,40)34-22-21-30-29-11-8-9-12-31(29)35-32(30)26-15-17-27(18-16-26)33(38)37(4)24-23-36(2)3/h8-9,11-20,34-35H,5-7,10,21-24H2,1-4H3
InChIKeyQITYFKZMXBCADJ-UHFFFAOYSA-N
MW574.79 g/mol
LogP5.72
Rot. Bonds14

About N-[2-(dimethylamino)ethyl]-N-methyl-4-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]benzamide

N-[2-(dimethylamino)ethyl]-N-methyl-4-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]benzamide (PubChem CID 58615581) has the molecular formula C33H42N4O3S and a molecular weight of 574.79 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-methyl-4-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-methyl-4-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]benzamide
PubChem CID58615581
Molecular FormulaC33H42N4O3S
Molecular Weight574.79 g/mol
Exact Mass574.30
IUPAC NameN-[2-(dimethylamino)ethyl]-N-methyl-4-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]benzamide
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(C(=O)N(C)CCN(C)C)cc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C33H42N4O3S/c1-5-6-7-10-25-13-19-28(20-14-25)41(39,40)34-22-21-30-29-11-8-9-12-31(29)35-32(30)26-15-17-27(18-16-26)33(38)37(4)24-23-36(2)3/h8-9,11-20,34-35H,5-7,10,21-24H2,1-4H3
InChIKeyQITYFKZMXBCADJ-UHFFFAOYSA-N
XLogP5.72
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.79
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide
CID 58615595
3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-2-carboxylic acid
CID 11625805
4-pentyl-N-[2-[2-[3-(1-phenylethenylamino)phenyl]-1H-indol-3-yl]ethyl]benzenesulfonamide
CID 11713843
N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]cyclopropanecarboxamide
CID 58615620
3-methyl-N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]butanamide
CID 58615587
N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]-4-phenylbenzenesulfonamide
CID 24825401
4-[4-(dimethylamino)phenyl]-N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide
CID 58615561
N,N-diethyl-4-(2-phenylethylsulfamoyl)benzamide
CID 47952538
4-butyl-N-[3-(dimethylamino)propyl]benzenesulfonamide
CID 19681719
4-[2-(dimethylamino)ethylsulfamoyl]-N-pentylbenzamide
CID 109060155
butyl (E)-3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]prop-2-enoate
CID 45139309
N-methyl-4-(propylsulfamoyl)-N-(2-pyridin-4-ylethyl)benzamide
CID 109058007

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-methyl-4-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-methyl-4-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]benzamide (CID 58615581) is N-[2-(dimethylamino)ethyl]-N-methyl-4-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-methyl-4-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-methyl-4-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]benzamide is CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(C(=O)N(C)CCN(C)C)cc3)[nH]c3ccccc23)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-methyl-4-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]benzamide?
The InChIKey is QITYFKZMXBCADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O3S/c1-5-6-7-10-25-13-19-28(20-14-25)41(39,40)34-22-21-30-29-11-8-9-12-31(29)35-32(30)26-15-17-27(18-16-26)33(38)37(4)24-23-36(2)3/h8-9,11-20,34-35H,5-7,10,21-24H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-methyl-4-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]benzamide?
N-[2-(dimethylamino)ethyl]-N-methyl-4-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]benzamide has a molecular weight of 574.79 g/mol, XLogP of 5.72, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-methyl-4-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]benzamide is sourced from PubChem (CID 58615581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).