2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C19H26ClN3O3S — CID 51504628

IUPAC2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1[nH]c2ccc(Cl)cc2c1CC(=O)N(CCN(C)C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H26ClN3O3S/c1-13-16(17-10-14(20)4-5-18(17)21-13)11-19(24)23(8-7-22(2)3)15-6-9-27(25,26)12-15/h4-5,10,15,21H,6-9,11-12H2,1-3H3/t15-/m0/s1
InChIKeyRCIFBQYMVYAVAO-HNNXBMFYSA-N
MW411.96 g/mol
LogP2.25
Rot. Bonds6

About 2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 51504628) has the molecular formula C19H26ClN3O3S and a molecular weight of 411.96 g/mol. Its IUPAC name is 2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID51504628
Molecular FormulaC19H26ClN3O3S
Molecular Weight411.96 g/mol
Exact Mass411.14
IUPAC Name2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1[nH]c2ccc(Cl)cc2c1CC(=O)N(CCN(C)C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H26ClN3O3S/c1-13-16(17-10-14(20)4-5-18(17)21-13)11-19(24)23(8-7-22(2)3)15-6-9-27(25,26)12-15/h4-5,10,15,21H,6-9,11-12H2,1-3H3/t15-/m0/s1
InChIKeyRCIFBQYMVYAVAO-HNNXBMFYSA-N
XLogP2.25
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.96
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethyl-1H-indol-3-yl)acetamide
CID 46966356
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-methyl-1H-indol-3-yl)acetamide
CID 110702454
3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-1H-indole-2-carboxamide
CID 95661365
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 78840940
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-methyl-N-phenylacetamide
CID 113212000
3-[(3-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea
CID 108898708
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CID 108527172
4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566638
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 19114652
N-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4818026
methyl 3-[[2-(4-chlorophenyl)acetyl]-[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate
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CID 16674168

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 51504628) is 2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is Cc1[nH]c2ccc(Cl)cc2c1CC(=O)N(CCN(C)C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is RCIFBQYMVYAVAO-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26ClN3O3S/c1-13-16(17-10-14(20)4-5-18(17)21-13)11-19(24)23(8-7-22(2)3)15-6-9-27(25,26)12-15/h4-5,10,15,21H,6-9,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of 2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 411.96 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 51504628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).