N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C24H29N3O3S — CID 25354544

IUPACN-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)C[C@H]2CCS(=O)(=O)C2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C24H29N3O3S/c1-27(2)19-9-7-18(8-10-19)21(22-15-25-23-6-4-3-5-20(22)23)14-26-24(28)13-17-11-12-31(29,30)16-17/h3-10,15,17,21,25H,11-14,16H2,1-2H3,(H,26,28)/t17-,21-/m1/s1
InChIKeyFNCXOUUUQLDBEL-DYESRHJHSA-N
MW439.58 g/mol
LogP3.31
Rot. Bonds7

About N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide

N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 25354544) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID25354544
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC NameN-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)C[C@H]2CCS(=O)(=O)C2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C24H29N3O3S/c1-27(2)19-9-7-18(8-10-19)21(22-15-25-23-6-4-3-5-20(22)23)14-26-24(28)13-17-11-12-31(29,30)16-17/h3-10,15,17,21,25H,11-14,16H2,1-2H3,(H,26,28)/t17-,21-/m1/s1
InChIKeyFNCXOUUUQLDBEL-DYESRHJHSA-N
XLogP3.31
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9305719
2-(4-acetamidophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]acetamide
CID 41084156
(3S)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]oxolane-3-carboxamide
CID 52511357
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]pyridine-4-carboxamide
CID 43004905
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]acetamide
CID 41170413
(1S)-2,2-dichloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide
CID 31854198
2,2-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide
CID 43005305
(3R)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2114078
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)acetamide
CID 7774673
N-[3-[[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]furan-3-carboxamide
CID 46430499
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide
CID 43004909
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-(dimethylsulfamoyl)benzamide
CID 3461746

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 25354544) is N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide is CN(C)c1ccc([C@@H](CNC(=O)C[C@H]2CCS(=O)(=O)C2)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is FNCXOUUUQLDBEL-DYESRHJHSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-27(2)19-9-7-18(8-10-19)21(22-15-25-23-6-4-3-5-20(22)23)14-26-24(28)13-17-11-12-31(29,30)16-17/h3-10,15,17,21,25H,11-14,16H2,1-2H3,(H,26,28)/t17-,21-/m1/s1.
What are the key properties of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 439.58 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 25354544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).