[5-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone

C21H25N3O3S — CID 109238203

IUPAC[5-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
SMILESCCN(c1cncc(C(=O)N2c3ccccc3CC2C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H25N3O3S/c1-3-23(18-8-9-28(26,27)14-18)19-11-17(12-22-13-19)21(25)24-15(2)10-16-6-4-5-7-20(16)24/h4-7,11-13,15,18H,3,8-10,14H2,1-2H3
InChIKeyXIFDOTRLTMSZCA-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.69
Rot. Bonds4

About [5-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone

[5-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone (PubChem CID 109238203) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is [5-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name[5-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
PubChem CID109238203
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name[5-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
SMILESCCN(c1cncc(C(=O)N2c3ccccc3CC2C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H25N3O3S/c1-3-23(18-8-9-28(26,27)14-18)19-11-17(12-22-13-19)21(25)24-15(2)10-16-6-4-5-7-20(16)24/h4-7,11-13,15,18H,3,8-10,14H2,1-2H3
InChIKeyXIFDOTRLTMSZCA-UHFFFAOYSA-N
XLogP2.69
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [5-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone with MolForge

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Related Compounds

N-ethyl-5-(2-methyl-2,3-dihydroindole-1-carbonyl)-N-phenylpyridine-3-carboxamide
CID 109108564
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropanamide
CID 108950192
[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109122979
N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxamide
CID 108978627
[5-(cyclopentylamino)-3-pyridinyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109226236
ethyl 4-[5-(2-methyl-2,3-dihydroindole-1-carbonyl)-3-pyridinyl]piperazine-1-carboxylate
CID 109238384
(1,1-dioxothian-4-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 110863894
N-(1,1-dioxothiolan-3-yl)-4-(2-methyl-2,3-dihydroindole-1-carbonyl)pyridine-2-carboxamide
CID 109088377
[3-(dimethylamino)phenyl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 29176454
(2-methyl-2,3-dihydroindol-1-yl)-phenylmethanone
CID 15274130
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]acetamide
CID 124730939
[4-(methylamino)phenyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 62173307

Frequently Asked Questions

What is the IUPAC name of [5-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone?
The IUPAC name of [5-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone (CID 109238203) is [5-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for [5-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for [5-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone is CCN(c1cncc(C(=O)N2c3ccccc3CC2C)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of [5-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone?
The InChIKey is XIFDOTRLTMSZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-3-23(18-8-9-28(26,27)14-18)19-11-17(12-22-13-19)21(25)24-15(2)10-16-6-4-5-7-20(16)24/h4-7,11-13,15,18H,3,8-10,14H2,1-2H3.
What are the key properties of [5-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone?
[5-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone has a molecular weight of 399.52 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 109238203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).