(1R)-2-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1-thiophen-2-ylethanol

C18H20N2OS — CID 51586804

IUPAC(1R)-2-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1-thiophen-2-ylethanol
SMILESCc1cccc2c3c([nH]c12)CCN(C[C@@H](O)c1cccs1)C3
InChIInChI=1S/C18H20N2OS/c1-12-4-2-5-13-14-10-20(8-7-15(14)19-18(12)13)11-16(21)17-6-3-9-22-17/h2-6,9,16,19,21H,7-8,10-11H2,1H3/t16-/m1/s1
InChIKeyOYRKXBJTODMRPL-MRXNPFEDSA-N
MW312.44 g/mol
LogP3.63
Rot. Bonds3

About (1R)-2-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1-thiophen-2-ylethanol

(1R)-2-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1-thiophen-2-ylethanol (PubChem CID 51586804) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is (1R)-2-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1-thiophen-2-ylethanol.

Molecular Properties

Compound Name(1R)-2-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1-thiophen-2-ylethanol
PubChem CID51586804
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name(1R)-2-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1-thiophen-2-ylethanol
SMILESCc1cccc2c3c([nH]c12)CCN(C[C@@H](O)c1cccs1)C3
InChIInChI=1S/C18H20N2OS/c1-12-4-2-5-13-14-10-20(8-7-15(14)19-18(12)13)11-16(21)17-6-3-9-22-17/h2-6,9,16,19,21H,7-8,10-11H2,1H3/t16-/m1/s1
InChIKeyOYRKXBJTODMRPL-MRXNPFEDSA-N
XLogP3.63
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 65335330
N-[5-[1-hydroxy-2-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-2-methoxyphenyl]acetamide
CID 46968060
6-methyl-2-(oxolan-2-ylmethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 45213585
6-methyl-2-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 106821096
2-(4-methylpiperazin-1-yl)-1-thiophen-2-ylethanol
CID 82026679
2-pyrrolidin-1-yl-1-thiophen-2-ylethanol
CID 55212055
6-chloro-2-propyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 65335339
(5S)-5-[3-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]imidazolidine-2,4-dione
CID 97119685
2-(4-ethylsulfonylpiperazin-1-yl)-1-thiophen-2-ylethanol
CID 71783556
[5-methyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 46970590
(3,5-dimethyl-4H-1,2-oxazol-5-yl)-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 118778382
2-[4-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]acetamide
CID 97039057

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1-thiophen-2-ylethanol?
The IUPAC name of (1R)-2-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1-thiophen-2-ylethanol (CID 51586804) is (1R)-2-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1-thiophen-2-ylethanol.
What is the SMILES notation for (1R)-2-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1-thiophen-2-ylethanol?
The canonical SMILES for (1R)-2-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1-thiophen-2-ylethanol is Cc1cccc2c3c([nH]c12)CCN(C[C@@H](O)c1cccs1)C3.
What is the InChIKey of (1R)-2-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1-thiophen-2-ylethanol?
The InChIKey is OYRKXBJTODMRPL-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-12-4-2-5-13-14-10-20(8-7-15(14)19-18(12)13)11-16(21)17-6-3-9-22-17/h2-6,9,16,19,21H,7-8,10-11H2,1H3/t16-/m1/s1.
What are the key properties of (1R)-2-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1-thiophen-2-ylethanol?
(1R)-2-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1-thiophen-2-ylethanol has a molecular weight of 312.44 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1-thiophen-2-ylethanol is sourced from PubChem (CID 51586804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).