3-(4-methoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea

C25H26N4OS — CID 2157718

IUPAC3-(4-methoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2cccnc2)cc1
InChIInChI=1S/C25H26N4OS/c1-18-22(23-7-3-4-8-24(23)27-18)13-15-29(17-19-6-5-14-26-16-19)25(31)28-20-9-11-21(30-2)12-10-20/h3-12,14,16,27H,13,15,17H2,1-2H3,(H,28,31)
InChIKeyMSTXKSDAVPMRBD-UHFFFAOYSA-N
MW430.58 g/mol
LogP5.32
Rot. Bonds7

About 3-(4-methoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea

3-(4-methoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 2157718) has the molecular formula C25H26N4OS and a molecular weight of 430.58 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea
PubChem CID2157718
Molecular FormulaC25H26N4OS
Molecular Weight430.58 g/mol
Exact Mass430.18
IUPAC Name3-(4-methoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2cccnc2)cc1
InChIInChI=1S/C25H26N4OS/c1-18-22(23-7-3-4-8-24(23)27-18)13-15-29(17-19-6-5-14-26-16-19)25(31)28-20-9-11-21(30-2)12-10-20/h3-12,14,16,27H,13,15,17H2,1-2H3,(H,28,31)
InChIKeyMSTXKSDAVPMRBD-UHFFFAOYSA-N
XLogP5.32
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.58
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-(4-methoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 3-(4-methoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea (CID 2157718) is 3-(4-methoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea is COc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2cccnc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is MSTXKSDAVPMRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4OS/c1-18-22(23-7-3-4-8-24(23)27-18)13-15-29(17-19-6-5-14-26-16-19)25(31)28-20-9-11-21(30-2)12-10-20/h3-12,14,16,27H,13,15,17H2,1-2H3,(H,28,31).
What are the key properties of 3-(4-methoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea?
3-(4-methoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 430.58 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 2157718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).