[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-(1,3-thiazol-2-yl)methanone

C18H17N3OS — CID 44531109

IUPAC[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-(1,3-thiazol-2-yl)methanone
SMILESCN1CC=C(c2c[nH]c3ccc(C(=O)c4nccs4)cc23)CC1
InChIInChI=1S/C18H17N3OS/c1-21-7-4-12(5-8-21)15-11-20-16-3-2-13(10-14(15)16)17(22)18-19-6-9-23-18/h2-4,6,9-11,20H,5,7-8H2,1H3
InChIKeyKTHHTSHBMLNGAW-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.57
Rot. Bonds3

About [3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-(1,3-thiazol-2-yl)methanone

[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-(1,3-thiazol-2-yl)methanone (PubChem CID 44531109) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is [3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-(1,3-thiazol-2-yl)methanone.

Molecular Properties

Compound Name[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-(1,3-thiazol-2-yl)methanone
PubChem CID44531109
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-(1,3-thiazol-2-yl)methanone
SMILESCN1CC=C(c2c[nH]c3ccc(C(=O)c4nccs4)cc23)CC1
InChIInChI=1S/C18H17N3OS/c1-21-7-4-12(5-8-21)15-11-20-16-3-2-13(10-14(15)16)17(22)18-19-6-9-23-18/h2-4,6,9-11,20H,5,7-8H2,1H3
InChIKeyKTHHTSHBMLNGAW-UHFFFAOYSA-N
XLogP3.57
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-(1,3-thiazol-2-yl)methanone?
The IUPAC name of [3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-(1,3-thiazol-2-yl)methanone (CID 44531109) is [3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-(1,3-thiazol-2-yl)methanone.
What is the SMILES notation for [3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-(1,3-thiazol-2-yl)methanone?
The canonical SMILES for [3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-(1,3-thiazol-2-yl)methanone is CN1CC=C(c2c[nH]c3ccc(C(=O)c4nccs4)cc23)CC1.
What is the InChIKey of [3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-(1,3-thiazol-2-yl)methanone?
The InChIKey is KTHHTSHBMLNGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-21-7-4-12(5-8-21)15-11-20-16-3-2-13(10-14(15)16)17(22)18-19-6-9-23-18/h2-4,6,9-11,20H,5,7-8H2,1H3.
What are the key properties of [3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-(1,3-thiazol-2-yl)methanone?
[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-(1,3-thiazol-2-yl)methanone has a molecular weight of 323.42 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-(1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 44531109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).