2-[(3-methylthiophen-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C17H18N2S — CID 40514091

IUPAC2-[(3-methylthiophen-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCc1ccsc1CN1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C17H18N2S/c1-12-7-9-20-17(12)11-19-8-6-14-13-4-2-3-5-15(13)18-16(14)10-19/h2-5,7,9,18H,6,8,10-11H2,1H3
InChIKeyRWGWIFLCQOJYRQ-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.10
Rot. Bonds2

About 2-[(3-methylthiophen-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-[(3-methylthiophen-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 40514091) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-[(3-methylthiophen-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-[(3-methylthiophen-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID40514091
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name2-[(3-methylthiophen-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCc1ccsc1CN1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C17H18N2S/c1-12-7-9-20-17(12)11-19-8-6-14-13-4-2-3-5-15(13)18-16(14)10-19/h2-5,7,9,18H,6,8,10-11H2,1H3
InChIKeyRWGWIFLCQOJYRQ-UHFFFAOYSA-N
XLogP4.10
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methylthiophen-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-[(3-methylthiophen-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 40514091) is 2-[(3-methylthiophen-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-[(3-methylthiophen-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-[(3-methylthiophen-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is Cc1ccsc1CN1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of 2-[(3-methylthiophen-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is RWGWIFLCQOJYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c1-12-7-9-20-17(12)11-19-8-6-14-13-4-2-3-5-15(13)18-16(14)10-19/h2-5,7,9,18H,6,8,10-11H2,1H3.
What are the key properties of 2-[(3-methylthiophen-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-[(3-methylthiophen-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 282.41 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylthiophen-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 40514091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).