N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxamide

C20H26N2O4S — CID 108978627

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxamide
SMILESCCN(C(=O)C1(C(=O)N2c3ccccc3CC2C)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H26N2O4S/c1-3-21(16-8-11-27(25,26)13-16)18(23)20(9-10-20)19(24)22-14(2)12-15-6-4-5-7-17(15)22/h4-7,14,16H,3,8-13H2,1-2H3
InChIKeyACQNNRVKXSLERF-UHFFFAOYSA-N
MW390.51 g/mol
LogP1.78
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxamide (PubChem CID 108978627) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxamide
PubChem CID108978627
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxamide
SMILESCCN(C(=O)C1(C(=O)N2c3ccccc3CC2C)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H26N2O4S/c1-3-21(16-8-11-27(25,26)13-16)18(23)20(9-10-20)19(24)22-14(2)12-15-6-4-5-7-17(15)22/h4-7,14,16H,3,8-13H2,1-2H3
InChIKeyACQNNRVKXSLERF-UHFFFAOYSA-N
XLogP1.78
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropanamide
CID 108950192
1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N-methyl-1-N-phenylcyclopropane-1,1-dicarboxamide
CID 108978590
1-(2-methyl-2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxylic acid
CID 55034928
[5-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109238203
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2,3-dihydro-1H-indene-2-carboxamide
CID 125138754
[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109122979
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]acetamide
CID 124730939
[1-(2-methyl-2,3-dihydroindole-1-carbonyl)cyclopropyl]-pyrrolidin-1-ylmethanone
CID 108971730
(1,1-dioxothian-4-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 110863894
(1,1-dioxothian-3-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 110863895
N-cycloheptyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxamide
CID 108979533
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetamide
CID 70708192

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxamide (CID 108978627) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxamide is CCN(C(=O)C1(C(=O)N2c3ccccc3CC2C)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxamide?
The InChIKey is ACQNNRVKXSLERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-3-21(16-8-11-27(25,26)13-16)18(23)20(9-10-20)19(24)22-14(2)12-15-6-4-5-7-17(15)22/h4-7,14,16H,3,8-13H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxamide has a molecular weight of 390.51 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 108978627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).