N-[(3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine

C19H19N3S2 — CID 46966583

IUPACN-[(3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
SMILESCc1c(CNC(Cc2ccsc2)c2nccs2)[nH]c2ccccc12
InChIInChI=1S/C19H19N3S2/c1-13-15-4-2-3-5-16(15)22-18(13)11-21-17(19-20-7-9-24-19)10-14-6-8-23-12-14/h2-9,12,17,21-22H,10-11H2,1H3
InChIKeyICQQMDYYTZTEKE-UHFFFAOYSA-N
MW353.52 g/mol
LogP5.07
Rot. Bonds6

About N-[(3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine

N-[(3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine (PubChem CID 46966583) has the molecular formula C19H19N3S2 and a molecular weight of 353.52 g/mol. Its IUPAC name is N-[(3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine.

Molecular Properties

Compound NameN-[(3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
PubChem CID46966583
Molecular FormulaC19H19N3S2
Molecular Weight353.52 g/mol
Exact Mass353.10
IUPAC NameN-[(3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
SMILESCc1c(CNC(Cc2ccsc2)c2nccs2)[nH]c2ccccc12
InChIInChI=1S/C19H19N3S2/c1-13-15-4-2-3-5-16(15)22-18(13)11-21-17(19-20-7-9-24-19)10-14-6-8-23-12-14/h2-9,12,17,21-22H,10-11H2,1H3
InChIKeyICQQMDYYTZTEKE-UHFFFAOYSA-N
XLogP5.07
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.52
LogP ≤ 55.07
H-Bond Donors ≤ 52
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 N-[(3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine?
The IUPAC name of N-[(3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine (CID 46966583) is N-[(3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine.
What is the SMILES notation for N-[(3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine?
The canonical SMILES for N-[(3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine is Cc1c(CNC(Cc2ccsc2)c2nccs2)[nH]c2ccccc12.
What is the InChIKey of N-[(3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine?
The InChIKey is ICQQMDYYTZTEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3S2/c1-13-15-4-2-3-5-16(15)22-18(13)11-21-17(19-20-7-9-24-19)10-14-6-8-23-12-14/h2-9,12,17,21-22H,10-11H2,1H3.
What are the key properties of N-[(3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine?
N-[(3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine has a molecular weight of 353.52 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine is sourced from PubChem (CID 46966583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).