[5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(2,3-dihydroindol-1-yl)methanone

C17H16N2OS — CID 79977421

IUPAC[5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(2,3-dihydroindol-1-yl)methanone
SMILESCc1cc(C(=O)N2CCc3ccccc32)sc1C#CCN
InChIInChI=1S/C17H16N2OS/c1-12-11-16(21-15(12)7-4-9-18)17(20)19-10-8-13-5-2-3-6-14(13)19/h2-3,5-6,11H,8-10,18H2,1H3
InChIKeyOAXHJTREISWQDJ-UHFFFAOYSA-N
MW296.40 g/mol
LogP2.57
Rot. Bonds1

About [5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(2,3-dihydroindol-1-yl)methanone

[5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(2,3-dihydroindol-1-yl)methanone (PubChem CID 79977421) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is [5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name[5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(2,3-dihydroindol-1-yl)methanone
PubChem CID79977421
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC Name[5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(2,3-dihydroindol-1-yl)methanone
SMILESCc1cc(C(=O)N2CCc3ccccc32)sc1C#CCN
InChIInChI=1S/C17H16N2OS/c1-12-11-16(21-15(12)7-4-9-18)17(20)19-10-8-13-5-2-3-6-14(13)19/h2-3,5-6,11H,8-10,18H2,1H3
InChIKeyOAXHJTREISWQDJ-UHFFFAOYSA-N
XLogP2.57
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-piperidin-1-ylmethanone
CID 79989536
[4-(3-aminoprop-1-ynyl)phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 60821445
5-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-phenylthiophene-2-carboxamide
CID 79977273
2,3-dihydroindol-1-yl-(3,4-dimethylphenyl)methanone
CID 669367
(4-amino-3-methylphenyl)-(2,3-dihydroindol-1-yl)methanone
CID 16794713
(2-aminothiophen-3-yl)-(2,3-dihydroindol-1-yl)methanone
CID 117213470
5-(3-aminoprop-1-ynyl)-N-(3-chloro-2-methylphenyl)-4-methylthiophene-2-carboxamide
CID 79976616
(4-amino-2,3-dihydroindol-1-yl)-(4,5-dimethylthiophen-2-yl)methanone
CID 65237157
2,3-dihydroindol-1-yl-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60815593
2,3-dihydroindol-1-yl-(3-fluoro-4-methylphenyl)methanone
CID 17476941
2,3-dihydroindol-1-yl(1,3-thiazol-5-yl)methanone
CID 110856972
(6-amino-5-methyl-2,3-dihydroindol-1-yl)-(5-bromo-4-methylthiophen-2-yl)methanone
CID 83212525

Frequently Asked Questions

What is the IUPAC name of [5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(2,3-dihydroindol-1-yl)methanone?
The IUPAC name of [5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(2,3-dihydroindol-1-yl)methanone (CID 79977421) is [5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for [5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for [5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(2,3-dihydroindol-1-yl)methanone is Cc1cc(C(=O)N2CCc3ccccc32)sc1C#CCN.
What is the InChIKey of [5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(2,3-dihydroindol-1-yl)methanone?
The InChIKey is OAXHJTREISWQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-12-11-16(21-15(12)7-4-9-18)17(20)19-10-8-13-5-2-3-6-14(13)19/h2-3,5-6,11H,8-10,18H2,1H3.
What are the key properties of [5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(2,3-dihydroindol-1-yl)methanone?
[5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(2,3-dihydroindol-1-yl)methanone has a molecular weight of 296.40 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 79977421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).