3-(4-fluorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea

C28H30FN3O3S — CID 2157738

IUPAC3-(4-fluorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOc1cc(CN(CCc2c(C)[nH]c3ccccc23)C(=S)Nc2ccc(F)cc2)cc(OC)c1OC
InChIInChI=1S/C28H30FN3O3S/c1-18-22(23-7-5-6-8-24(23)30-18)13-14-32(28(36)31-21-11-9-20(29)10-12-21)17-19-15-25(33-2)27(35-4)26(16-19)34-3/h5-12,15-16,30H,13-14,17H2,1-4H3,(H,31,36)
InChIKeyDXFJWJKBCVHZPE-UHFFFAOYSA-N
MW507.63 g/mol
LogP6.08
Rot. Bonds9

About 3-(4-fluorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea

3-(4-fluorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea (PubChem CID 2157738) has the molecular formula C28H30FN3O3S and a molecular weight of 507.63 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
PubChem CID2157738
Molecular FormulaC28H30FN3O3S
Molecular Weight507.63 g/mol
Exact Mass507.20
IUPAC Name3-(4-fluorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOc1cc(CN(CCc2c(C)[nH]c3ccccc23)C(=S)Nc2ccc(F)cc2)cc(OC)c1OC
InChIInChI=1S/C28H30FN3O3S/c1-18-22(23-7-5-6-8-24(23)30-18)13-14-32(28(36)31-21-11-9-20(29)10-12-21)17-19-15-25(33-2)27(35-4)26(16-19)34-3/h5-12,15-16,30H,13-14,17H2,1-4H3,(H,31,36)
InChIKeyDXFJWJKBCVHZPE-UHFFFAOYSA-N
XLogP6.08
TPSA58.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-fluorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 2157837
1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2157752
3-(4-chlorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea
CID 2157730
3-tert-butyl-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 2158022
1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2158125
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 2157828
3-(3-chlorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea
CID 2157728
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2158038
1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 2157787
3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 5201041
3-(2,5-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea
CID 2157756
3-(2,4-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea
CID 2157758

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The IUPAC name of 3-(4-fluorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea (CID 2157738) is 3-(4-fluorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The canonical SMILES for 3-(4-fluorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea is COc1cc(CN(CCc2c(C)[nH]c3ccccc23)C(=S)Nc2ccc(F)cc2)cc(OC)c1OC.
What is the InChIKey of 3-(4-fluorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The InChIKey is DXFJWJKBCVHZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3S/c1-18-22(23-7-5-6-8-24(23)30-18)13-14-32(28(36)31-21-11-9-20(29)10-12-21)17-19-15-25(33-2)27(35-4)26(16-19)34-3/h5-12,15-16,30H,13-14,17H2,1-4H3,(H,31,36).
What are the key properties of 3-(4-fluorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
3-(4-fluorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea has a molecular weight of 507.63 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 2157738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).