1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea

C26H28N4S — CID 2157855

IUPAC1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea
SMILESCc1ccc2[nH]c(C)c(CCN(Cc3ccncc3)C(=S)Nc3ccccc3C)c2c1
InChIInChI=1S/C26H28N4S/c1-18-8-9-25-23(16-18)22(20(3)28-25)12-15-30(17-21-10-13-27-14-11-21)26(31)29-24-7-5-4-6-19(24)2/h4-11,13-14,16,28H,12,15,17H2,1-3H3,(H,29,31)
InChIKeyAANDLIYJWBLFGE-UHFFFAOYSA-N
MW428.61 g/mol
LogP5.93
Rot. Bonds6

About 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea

1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea (PubChem CID 2157855) has the molecular formula C26H28N4S and a molecular weight of 428.61 g/mol. Its IUPAC name is 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea
PubChem CID2157855
Molecular FormulaC26H28N4S
Molecular Weight428.61 g/mol
Exact Mass428.20
IUPAC Name1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea
SMILESCc1ccc2[nH]c(C)c(CCN(Cc3ccncc3)C(=S)Nc3ccccc3C)c2c1
InChIInChI=1S/C26H28N4S/c1-18-8-9-25-23(16-18)22(20(3)28-25)12-15-30(17-21-10-13-27-14-11-21)26(31)29-24-7-5-4-6-19(24)2/h4-11,13-14,16,28H,12,15,17H2,1-3H3,(H,29,31)
InChIKeyAANDLIYJWBLFGE-UHFFFAOYSA-N
XLogP5.93
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea (CID 2157855) is 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea is Cc1ccc2[nH]c(C)c(CCN(Cc3ccncc3)C(=S)Nc3ccccc3C)c2c1.
What is the InChIKey of 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea?
The InChIKey is AANDLIYJWBLFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4S/c1-18-8-9-25-23(16-18)22(20(3)28-25)12-15-30(17-21-10-13-27-14-11-21)26(31)29-24-7-5-4-6-19(24)2/h4-11,13-14,16,28H,12,15,17H2,1-3H3,(H,29,31).
What are the key properties of 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea?
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea has a molecular weight of 428.61 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 2157855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).