(2,3-dimethyl-1H-indol-7-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone

C20H24N4OS — CID 38472860

IUPAC(2,3-dimethyl-1H-indol-7-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nc(CN2CCN(C(=O)c3cccc4c(C)c(C)[nH]c34)CC2)cs1
InChIInChI=1S/C20H24N4OS/c1-13-14(2)21-19-17(13)5-4-6-18(19)20(25)24-9-7-23(8-10-24)11-16-12-26-15(3)22-16/h4-6,12,21H,7-11H2,1-3H3
InChIKeyVQLQGYBEZSSSMQ-UHFFFAOYSA-N
MW368.51 g/mol
LogP3.51
Rot. Bonds3

About (2,3-dimethyl-1H-indol-7-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone

(2,3-dimethyl-1H-indol-7-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 38472860) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is (2,3-dimethyl-1H-indol-7-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethyl-1H-indol-7-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID38472860
Molecular FormulaC20H24N4OS
Molecular Weight368.51 g/mol
Exact Mass368.17
IUPAC Name(2,3-dimethyl-1H-indol-7-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nc(CN2CCN(C(=O)c3cccc4c(C)c(C)[nH]c34)CC2)cs1
InChIInChI=1S/C20H24N4OS/c1-13-14(2)21-19-17(13)5-4-6-18(19)20(25)24-9-7-23(8-10-24)11-16-12-26-15(3)22-16/h4-6,12,21H,7-11H2,1-3H3
InChIKeyVQLQGYBEZSSSMQ-UHFFFAOYSA-N
XLogP3.51
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.51
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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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-1H-indol-7-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (2,3-dimethyl-1H-indol-7-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone (CID 38472860) is (2,3-dimethyl-1H-indol-7-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,3-dimethyl-1H-indol-7-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (2,3-dimethyl-1H-indol-7-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone is Cc1nc(CN2CCN(C(=O)c3cccc4c(C)c(C)[nH]c34)CC2)cs1.
What is the InChIKey of (2,3-dimethyl-1H-indol-7-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is VQLQGYBEZSSSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS/c1-13-14(2)21-19-17(13)5-4-6-18(19)20(25)24-9-7-23(8-10-24)11-16-12-26-15(3)22-16/h4-6,12,21H,7-11H2,1-3H3.
What are the key properties of (2,3-dimethyl-1H-indol-7-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone?
(2,3-dimethyl-1H-indol-7-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 368.51 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-1H-indol-7-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 38472860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).