N-(1,3-benzothiazol-2-ylmethyl)-2-(5-bromo-2-methyl-1H-indol-3-yl)-N-methylacetamide

C20H18BrN3OS — CID 38819272

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2-(5-bromo-2-methyl-1H-indol-3-yl)-N-methylacetamide
SMILESCc1[nH]c2ccc(Br)cc2c1CC(=O)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C20H18BrN3OS/c1-12-14(15-9-13(21)7-8-16(15)22-12)10-20(25)24(2)11-19-23-17-5-3-4-6-18(17)26-19/h3-9,22H,10-11H2,1-2H3
InChIKeyOTSCIOFSOWSYFJ-UHFFFAOYSA-N
MW428.36 g/mol
LogP5.05
Rot. Bonds4

About N-(1,3-benzothiazol-2-ylmethyl)-2-(5-bromo-2-methyl-1H-indol-3-yl)-N-methylacetamide

N-(1,3-benzothiazol-2-ylmethyl)-2-(5-bromo-2-methyl-1H-indol-3-yl)-N-methylacetamide (PubChem CID 38819272) has the molecular formula C20H18BrN3OS and a molecular weight of 428.36 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-(5-bromo-2-methyl-1H-indol-3-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2-(5-bromo-2-methyl-1H-indol-3-yl)-N-methylacetamide
PubChem CID38819272
Molecular FormulaC20H18BrN3OS
Molecular Weight428.36 g/mol
Exact Mass427.04
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2-(5-bromo-2-methyl-1H-indol-3-yl)-N-methylacetamide
SMILESCc1[nH]c2ccc(Br)cc2c1CC(=O)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C20H18BrN3OS/c1-12-14(15-9-13(21)7-8-16(15)22-12)10-20(25)24(2)11-19-23-17-5-3-4-6-18(17)26-19/h3-9,22H,10-11H2,1-2H3
InChIKeyOTSCIOFSOWSYFJ-UHFFFAOYSA-N
XLogP5.05
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.36
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-(1,3-benzothiazol-2-ylmethyl)-2-(5-bromo-2-methyl-1H-indol-3-yl)-N-methylacetamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-(5-bromo-2-methyl-1H-indol-3-yl)-N-methylacetamide (CID 38819272) is N-(1,3-benzothiazol-2-ylmethyl)-2-(5-bromo-2-methyl-1H-indol-3-yl)-N-methylacetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-(5-bromo-2-methyl-1H-indol-3-yl)-N-methylacetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-(5-bromo-2-methyl-1H-indol-3-yl)-N-methylacetamide is Cc1[nH]c2ccc(Br)cc2c1CC(=O)N(C)Cc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-(5-bromo-2-methyl-1H-indol-3-yl)-N-methylacetamide?
The InChIKey is OTSCIOFSOWSYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3OS/c1-12-14(15-9-13(21)7-8-16(15)22-12)10-20(25)24(2)11-19-23-17-5-3-4-6-18(17)26-19/h3-9,22H,10-11H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-(5-bromo-2-methyl-1H-indol-3-yl)-N-methylacetamide?
N-(1,3-benzothiazol-2-ylmethyl)-2-(5-bromo-2-methyl-1H-indol-3-yl)-N-methylacetamide has a molecular weight of 428.36 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-2-(5-bromo-2-methyl-1H-indol-3-yl)-N-methylacetamide is sourced from PubChem (CID 38819272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).