N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dimethyl-1H-indole-5-carboxamide

C20H29N3O3S — CID 78840940

IUPACN-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dimethyl-1H-indole-5-carboxamide
SMILESCc1[nH]c2ccc(C(=O)N(CCCN(C)C)C3CCS(=O)(=O)C3)cc2c1C
InChIInChI=1S/C20H29N3O3S/c1-14-15(2)21-19-7-6-16(12-18(14)19)20(24)23(10-5-9-22(3)4)17-8-11-27(25,26)13-17/h6-7,12,17,21H,5,8-11,13H2,1-4H3
InChIKeyNGMZBVFEDBJEGS-UHFFFAOYSA-N
MW391.54 g/mol
LogP2.37
Rot. Bonds6

About N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dimethyl-1H-indole-5-carboxamide

N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dimethyl-1H-indole-5-carboxamide (PubChem CID 78840940) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dimethyl-1H-indole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dimethyl-1H-indole-5-carboxamide
PubChem CID78840940
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC NameN-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dimethyl-1H-indole-5-carboxamide
SMILESCc1[nH]c2ccc(C(=O)N(CCCN(C)C)C3CCS(=O)(=O)C3)cc2c1C
InChIInChI=1S/C20H29N3O3S/c1-14-15(2)21-19-7-6-16(12-18(14)19)20(24)23(10-5-9-22(3)4)17-8-11-27(25,26)13-17/h6-7,12,17,21H,5,8-11,13H2,1-4H3
InChIKeyNGMZBVFEDBJEGS-UHFFFAOYSA-N
XLogP2.37
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.37
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-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-1H-indole-2-carboxamide
CID 78840941
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-phenoxybenzamide
CID 78819601
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541
5-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)furan-3-carboxamide
CID 78851999
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 51504628
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 52528292
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-(phenylsulfanylmethyl)benzamide
CID 78819618
2-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 78824875
N-[3-[cyclohexyl(methyl)amino]propyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 20939988
N-[2-(dimethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethyl-1H-indol-3-yl)acetamide
CID 46966356
4,5-dichloro-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-1-methylpyrrole-2-carboxamide
CID 78869791
N-cyclopropyl-2,3-dimethyl-N-(oxolan-3-ylmethyl)-1H-indole-5-carboxamide
CID 87011207

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dimethyl-1H-indole-5-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dimethyl-1H-indole-5-carboxamide (CID 78840940) is N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dimethyl-1H-indole-5-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dimethyl-1H-indole-5-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dimethyl-1H-indole-5-carboxamide is Cc1[nH]c2ccc(C(=O)N(CCCN(C)C)C3CCS(=O)(=O)C3)cc2c1C.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dimethyl-1H-indole-5-carboxamide?
The InChIKey is NGMZBVFEDBJEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-14-15(2)21-19-7-6-16(12-18(14)19)20(24)23(10-5-9-22(3)4)17-8-11-27(25,26)13-17/h6-7,12,17,21H,5,8-11,13H2,1-4H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dimethyl-1H-indole-5-carboxamide?
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dimethyl-1H-indole-5-carboxamide has a molecular weight of 391.54 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dimethyl-1H-indole-5-carboxamide is sourced from PubChem (CID 78840940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).