1-[2-(1H-indol-3-yl)ethyl]-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea

C33H30F3N3O3 — CID 42702059

IUPAC1-[2-(1H-indol-3-yl)ethyl]-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)Nc2cccc(C(F)(F)F)c2)cc1OCc1ccccc1
InChIInChI=1S/C33H30F3N3O3/c1-41-30-15-14-24(18-31(30)42-22-23-8-3-2-4-9-23)21-39(17-16-25-20-37-29-13-6-5-12-28(25)29)32(40)38-27-11-7-10-26(19-27)33(34,35)36/h2-15,18-20,37H,16-17,21-22H2,1H3,(H,38,40)
InChIKeyKQGGAXDYISRFGO-UHFFFAOYSA-N
MW573.62 g/mol
LogP8.05
Rot. Bonds10

About 1-[2-(1H-indol-3-yl)ethyl]-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-(1H-indol-3-yl)ethyl]-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 42702059) has the molecular formula C33H30F3N3O3 and a molecular weight of 573.62 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(1H-indol-3-yl)ethyl]-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID42702059
Molecular FormulaC33H30F3N3O3
Molecular Weight573.62 g/mol
Exact Mass573.22
IUPAC Name1-[2-(1H-indol-3-yl)ethyl]-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)Nc2cccc(C(F)(F)F)c2)cc1OCc1ccccc1
InChIInChI=1S/C33H30F3N3O3/c1-41-30-15-14-24(18-31(30)42-22-23-8-3-2-4-9-23)21-39(17-16-25-20-37-29-13-6-5-12-28(25)29)32(40)38-27-11-7-10-26(19-27)33(34,35)36/h2-15,18-20,37H,16-17,21-22H2,1H3,(H,38,40)
InChIKeyKQGGAXDYISRFGO-UHFFFAOYSA-N
XLogP8.05
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.62
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-(1H-indol-3-yl)ethyl]-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-[2-(1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 42695868
3-cyclohexyl-1-[2-(1H-indol-3-yl)ethyl]-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]urea
CID 42657203
1-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 3849975
4-butyl-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]benzamide
CID 42701759
2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 5122048
N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(3-methylphenyl)carbamoyl]amino]acetamide
CID 42772399
1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42700124
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-1-[(3-phenylmethoxyphenyl)methyl]urea
CID 42707828
N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
CID 46122422
2-[(3-ethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 3285837
2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 3478324
3-(3-chlorophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea
CID 42702097

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 42702059) is 1-[2-(1H-indol-3-yl)ethyl]-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea is COc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)Nc2cccc(C(F)(F)F)c2)cc1OCc1ccccc1.
What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is KQGGAXDYISRFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N3O3/c1-41-30-15-14-24(18-31(30)42-22-23-8-3-2-4-9-23)21-39(17-16-25-20-37-29-13-6-5-12-28(25)29)32(40)38-27-11-7-10-26(19-27)33(34,35)36/h2-15,18-20,37H,16-17,21-22H2,1H3,(H,38,40).
What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(1H-indol-3-yl)ethyl]-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 573.62 g/mol, XLogP of 8.05, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-indol-3-yl)ethyl]-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42702059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).