5-(2,5-dimethylpyrrol-1-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-sulfanylindole

C20H23N3S — CID 70880564

IUPAC5-(2,5-dimethylpyrrol-1-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-sulfanylindole
SMILESCc1ccc(C)n1-c1ccc2c(c1)c(C1=CCN(C)CC1)cn2S
InChIInChI=1S/C20H23N3S/c1-14-4-5-15(2)23(14)17-6-7-20-18(12-17)19(13-22(20)24)16-8-10-21(3)11-9-16/h4-8,12-13,24H,9-11H2,1-3H3
InChIKeyJHVCHUCFXLJPGT-UHFFFAOYSA-N
MW337.49 g/mol
LogP4.46
Rot. Bonds2

About 5-(2,5-dimethylpyrrol-1-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-sulfanylindole

5-(2,5-dimethylpyrrol-1-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-sulfanylindole (PubChem CID 70880564) has the molecular formula C20H23N3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 5-(2,5-dimethylpyrrol-1-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-sulfanylindole.

Molecular Properties

Compound Name5-(2,5-dimethylpyrrol-1-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-sulfanylindole
PubChem CID70880564
Molecular FormulaC20H23N3S
Molecular Weight337.49 g/mol
Exact Mass337.16
IUPAC Name5-(2,5-dimethylpyrrol-1-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-sulfanylindole
SMILESCc1ccc(C)n1-c1ccc2c(c1)c(C1=CCN(C)CC1)cn2S
InChIInChI=1S/C20H23N3S/c1-14-4-5-15(2)23(14)17-6-7-20-18(12-17)19(13-22(20)24)16-8-10-21(3)11-9-16/h4-8,12-13,24H,9-11H2,1-3H3
InChIKeyJHVCHUCFXLJPGT-UHFFFAOYSA-N
XLogP4.46
TPSA13.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylpyrrol-1-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-sulfanylindole?
The IUPAC name of 5-(2,5-dimethylpyrrol-1-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-sulfanylindole (CID 70880564) is 5-(2,5-dimethylpyrrol-1-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-sulfanylindole.
What is the SMILES notation for 5-(2,5-dimethylpyrrol-1-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-sulfanylindole?
The canonical SMILES for 5-(2,5-dimethylpyrrol-1-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-sulfanylindole is Cc1ccc(C)n1-c1ccc2c(c1)c(C1=CCN(C)CC1)cn2S.
What is the InChIKey of 5-(2,5-dimethylpyrrol-1-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-sulfanylindole?
The InChIKey is JHVCHUCFXLJPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3S/c1-14-4-5-15(2)23(14)17-6-7-20-18(12-17)19(13-22(20)24)16-8-10-21(3)11-9-16/h4-8,12-13,24H,9-11H2,1-3H3.
What are the key properties of 5-(2,5-dimethylpyrrol-1-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-sulfanylindole?
5-(2,5-dimethylpyrrol-1-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-sulfanylindole has a molecular weight of 337.49 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylpyrrol-1-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-sulfanylindole is sourced from PubChem (CID 70880564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).