[3-[2-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)ethylsulfanylmethyl]-1H-indol-7-yl]methanol

C25H28N2OS — CID 21243238

IUPAC[3-[2-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)ethylsulfanylmethyl]-1H-indol-7-yl]methanol
SMILESOCc1cccc2c(CSCCN3CCC4=C(CCc5ccccc54)C3)c[nH]c12
InChIInChI=1S/C25H28N2OS/c28-16-20-5-3-7-24-21(14-26-25(20)24)17-29-13-12-27-11-10-23-19(15-27)9-8-18-4-1-2-6-22(18)23/h1-7,14,26,28H,8-13,15-17H2
InChIKeySMPRBILNOKPGSS-UHFFFAOYSA-N
MW404.58 g/mol
LogP5.00
Rot. Bonds6

About [3-[2-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)ethylsulfanylmethyl]-1H-indol-7-yl]methanol

[3-[2-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)ethylsulfanylmethyl]-1H-indol-7-yl]methanol (PubChem CID 21243238) has the molecular formula C25H28N2OS and a molecular weight of 404.58 g/mol. Its IUPAC name is [3-[2-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)ethylsulfanylmethyl]-1H-indol-7-yl]methanol.

Molecular Properties

Compound Name[3-[2-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)ethylsulfanylmethyl]-1H-indol-7-yl]methanol
PubChem CID21243238
Molecular FormulaC25H28N2OS
Molecular Weight404.58 g/mol
Exact Mass404.19
IUPAC Name[3-[2-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)ethylsulfanylmethyl]-1H-indol-7-yl]methanol
SMILESOCc1cccc2c(CSCCN3CCC4=C(CCc5ccccc54)C3)c[nH]c12
InChIInChI=1S/C25H28N2OS/c28-16-20-5-3-7-24-21(14-26-25(20)24)17-29-13-12-27-11-10-23-19(15-27)9-8-18-4-1-2-6-22(18)23/h1-7,14,26,28H,8-13,15-17H2
InChIKeySMPRBILNOKPGSS-UHFFFAOYSA-N
XLogP5.00
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)ethylsulfanylmethyl]-1H-indol-7-yl]methanol?
The IUPAC name of [3-[2-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)ethylsulfanylmethyl]-1H-indol-7-yl]methanol (CID 21243238) is [3-[2-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)ethylsulfanylmethyl]-1H-indol-7-yl]methanol.
What is the SMILES notation for [3-[2-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)ethylsulfanylmethyl]-1H-indol-7-yl]methanol?
The canonical SMILES for [3-[2-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)ethylsulfanylmethyl]-1H-indol-7-yl]methanol is OCc1cccc2c(CSCCN3CCC4=C(CCc5ccccc54)C3)c[nH]c12.
What is the InChIKey of [3-[2-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)ethylsulfanylmethyl]-1H-indol-7-yl]methanol?
The InChIKey is SMPRBILNOKPGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2OS/c28-16-20-5-3-7-24-21(14-26-25(20)24)17-29-13-12-27-11-10-23-19(15-27)9-8-18-4-1-2-6-22(18)23/h1-7,14,26,28H,8-13,15-17H2.
What are the key properties of [3-[2-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)ethylsulfanylmethyl]-1H-indol-7-yl]methanol?
[3-[2-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)ethylsulfanylmethyl]-1H-indol-7-yl]methanol has a molecular weight of 404.58 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)ethylsulfanylmethyl]-1H-indol-7-yl]methanol is sourced from PubChem (CID 21243238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).