methyl 3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole-7-carboxylate

C24H26N2O2S — CID 67883073

IUPACmethyl 3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole-7-carboxylate
SMILESCOC(=O)c1cccc2c(CSCCN3CC=C(c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C24H26N2O2S/c1-28-24(27)22-9-5-8-21-20(16-25-23(21)22)17-29-15-14-26-12-10-19(11-13-26)18-6-3-2-4-7-18/h2-10,16,25H,11-15,17H2,1H3
InChIKeySUIHHHLRLMCANF-UHFFFAOYSA-N
MW406.55 g/mol
LogP4.98
Rot. Bonds7

About methyl 3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole-7-carboxylate

methyl 3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole-7-carboxylate (PubChem CID 67883073) has the molecular formula C24H26N2O2S and a molecular weight of 406.55 g/mol. Its IUPAC name is methyl 3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole-7-carboxylate
PubChem CID67883073
Molecular FormulaC24H26N2O2S
Molecular Weight406.55 g/mol
Exact Mass406.17
IUPAC Namemethyl 3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole-7-carboxylate
SMILESCOC(=O)c1cccc2c(CSCCN3CC=C(c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C24H26N2O2S/c1-28-24(27)22-9-5-8-21-20(16-25-23(21)22)17-29-15-14-26-12-10-19(11-13-26)18-6-3-2-4-7-18/h2-10,16,25H,11-15,17H2,1H3
InChIKeySUIHHHLRLMCANF-UHFFFAOYSA-N
XLogP4.98
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole-7-carboxylate with MolForge

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Related Compounds

3-[2-[4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole-5-carboxamide
CID 57168776
ethyl 7-chloro-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-4-carboxylate
CID 67883037
methyl 3-(cyanomethyl)-1H-indole-7-carboxylate
CID 909098
methyl 3-(4-chlorobutyl)-1H-indole-7-carboxylate
CID 19438891
3-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1H-indole;hydrochloride
CID 10089396
methyl 7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole-4-carboxylate
CID 19786774
[3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-7-yl] hydrogen carbonate
CID 70412998
methyl 5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)thiophene-2-carboxylate
CID 38298822
methyl 4-amino-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butylcarbamoyl]benzoate
CID 19092298
[3-[2-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)ethylsulfanylmethyl]-1H-indol-7-yl]methanol
CID 21243238
2-[(5-hydroxy-1H-indol-3-yl)methylsulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 57320278
dimethyl 5-[[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetyl]amino]benzene-1,3-dicarboxylate
CID 8759020

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole-7-carboxylate?
The IUPAC name of methyl 3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole-7-carboxylate (CID 67883073) is methyl 3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole-7-carboxylate.
What is the SMILES notation for methyl 3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole-7-carboxylate?
The canonical SMILES for methyl 3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole-7-carboxylate is COC(=O)c1cccc2c(CSCCN3CC=C(c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of methyl 3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole-7-carboxylate?
The InChIKey is SUIHHHLRLMCANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2S/c1-28-24(27)22-9-5-8-21-20(16-25-23(21)22)17-29-15-14-26-12-10-19(11-13-26)18-6-3-2-4-7-18/h2-10,16,25H,11-15,17H2,1H3.
What are the key properties of methyl 3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole-7-carboxylate?
methyl 3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole-7-carboxylate has a molecular weight of 406.55 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole-7-carboxylate is sourced from PubChem (CID 67883073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).