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

C26H28N4OS — CID 2158115

IUPAC1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea
SMILESCOc1ccc2[nH]c(C)c(CCN(Cc3ccncc3)C(=S)Nc3cccc(C)c3)c2c1
InChIInChI=1S/C26H28N4OS/c1-18-5-4-6-21(15-18)29-26(32)30(17-20-9-12-27-13-10-20)14-11-23-19(2)28-25-8-7-22(31-3)16-24(23)25/h4-10,12-13,15-16,28H,11,14,17H2,1-3H3,(H,29,32)
InChIKeyOQKWOEXLHBRPDE-UHFFFAOYSA-N
MW444.60 g/mol
LogP5.63
Rot. Bonds7

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

1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea (PubChem CID 2158115) has the molecular formula C26H28N4OS and a molecular weight of 444.60 g/mol. Its IUPAC name is 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea
PubChem CID2158115
Molecular FormulaC26H28N4OS
Molecular Weight444.60 g/mol
Exact Mass444.20
IUPAC Name1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea
SMILESCOc1ccc2[nH]c(C)c(CCN(Cc3ccncc3)C(=S)Nc3cccc(C)c3)c2c1
InChIInChI=1S/C26H28N4OS/c1-18-5-4-6-21(15-18)29-26(32)30(17-20-9-12-27-13-10-20)14-11-23-19(2)28-25-8-7-22(31-3)16-24(23)25/h4-10,12-13,15-16,28H,11,14,17H2,1-3H3,(H,29,32)
InChIKeyOQKWOEXLHBRPDE-UHFFFAOYSA-N
XLogP5.63
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.63
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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Related Compounds

1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2158125
1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2157752
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2158038
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 2157828
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2157855
3-(2,5-dimethoxyphenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea
CID 2158080
3-(3-fluorophenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea
CID 3406117
1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea
CID 4612091
3-benzyl-1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea
CID 2157849
3-(2,4-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea
CID 2157758
3-(2,5-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea
CID 2157756
1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 2157787

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea (CID 2158115) is 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea is COc1ccc2[nH]c(C)c(CCN(Cc3ccncc3)C(=S)Nc3cccc(C)c3)c2c1.
What is the InChIKey of 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea?
The InChIKey is OQKWOEXLHBRPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4OS/c1-18-5-4-6-21(15-18)29-26(32)30(17-20-9-12-27-13-10-20)14-11-23-19(2)28-25-8-7-22(31-3)16-24(23)25/h4-10,12-13,15-16,28H,11,14,17H2,1-3H3,(H,29,32).
What are the key properties of 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea?
1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea has a molecular weight of 444.60 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 2158115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).