3,4-dihydro-1H-isoquinolin-2-yl-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methanethione

C27H26N2OS — CID 126201911

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methanethione
SMILESCc1ccccc1OCCn1cc(C(=S)N2CCc3ccccc3C2)c2ccccc21
InChIInChI=1S/C27H26N2OS/c1-20-8-2-7-13-26(20)30-17-16-28-19-24(23-11-5-6-12-25(23)28)27(31)29-15-14-21-9-3-4-10-22(21)18-29/h2-13,19H,14-18H2,1H3
InChIKeyRPEXVXFHUPDBKU-UHFFFAOYSA-N
MW426.59 g/mol
LogP5.76
Rot. Bonds5

About 3,4-dihydro-1H-isoquinolin-2-yl-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methanethione

3,4-dihydro-1H-isoquinolin-2-yl-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methanethione (PubChem CID 126201911) has the molecular formula C27H26N2OS and a molecular weight of 426.59 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methanethione.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methanethione
PubChem CID126201911
Molecular FormulaC27H26N2OS
Molecular Weight426.59 g/mol
Exact Mass426.18
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methanethione
SMILESCc1ccccc1OCCn1cc(C(=S)N2CCc3ccccc3C2)c2ccccc21
InChIInChI=1S/C27H26N2OS/c1-20-8-2-7-13-26(20)30-17-16-28-19-24(23-11-5-6-12-25(23)28)27(31)29-15-14-21-9-3-4-10-22(21)18-29/h2-13,19H,14-18H2,1H3
InChIKeyRPEXVXFHUPDBKU-UHFFFAOYSA-N
XLogP5.76
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3,4-dihydro-1H-isoquinolin-2-yl-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methanethione with MolForge

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Related Compounds

[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione
CID 46499972
2-[2-(2-methylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline
CID 82092299
[1-(2-phenoxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione
CID 1324805
[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]-piperidin-1-ylmethanethione
CID 1281079
2,2-dimethyl-1-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]propan-1-one
CID 4320218
[1-[3-(2-methylphenoxy)propyl]indol-3-yl]-phenylmethanone
CID 4524878
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-methoxyethyl)indol-3-yl]methanone
CID 71754385
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indole-3-carboxamide
CID 47059443
furan-2-yl-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methanone
CID 4127305
[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione
CID 50895894
1-[3-(2,5-dimethylphenoxy)propyl]indole-3-carboxylic acid
CID 22332903
2,2-dimethyl-1-[1-(2-naphthalen-1-yloxyethyl)indol-3-yl]propan-1-one
CID 3965058

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methanethione?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methanethione (CID 126201911) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methanethione.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methanethione?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methanethione is Cc1ccccc1OCCn1cc(C(=S)N2CCc3ccccc3C2)c2ccccc21.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methanethione?
The InChIKey is RPEXVXFHUPDBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2OS/c1-20-8-2-7-13-26(20)30-17-16-28-19-24(23-11-5-6-12-25(23)28)27(31)29-15-14-21-9-3-4-10-22(21)18-29/h2-13,19H,14-18H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methanethione?
3,4-dihydro-1H-isoquinolin-2-yl-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methanethione has a molecular weight of 426.59 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methanethione is sourced from PubChem (CID 126201911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).