1-[2-(1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea

C24H21F3N4O — CID 42695868

IUPAC1-[2-(1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N(CCc1c[nH]c2ccccc12)Cc1ccncc1
InChIInChI=1S/C24H21F3N4O/c25-24(26,27)19-4-3-5-20(14-19)30-23(32)31(16-17-8-11-28-12-9-17)13-10-18-15-29-22-7-2-1-6-21(18)22/h1-9,11-12,14-15,29H,10,13,16H2,(H,30,32)
InChIKeyMWHUJJMERHHZSW-UHFFFAOYSA-N
MW438.45 g/mol
LogP5.86
Rot. Bonds6

About 1-[2-(1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea

1-[2-(1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 42695868) has the molecular formula C24H21F3N4O and a molecular weight of 438.45 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID42695868
Molecular FormulaC24H21F3N4O
Molecular Weight438.45 g/mol
Exact Mass438.17
IUPAC Name1-[2-(1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N(CCc1c[nH]c2ccccc12)Cc1ccncc1
InChIInChI=1S/C24H21F3N4O/c25-24(26,27)19-4-3-5-20(14-19)30-23(32)31(16-17-8-11-28-12-9-17)13-10-18-15-29-22-7-2-1-6-21(18)22/h1-9,11-12,14-15,29H,10,13,16H2,(H,30,32)
InChIKeyMWHUJJMERHHZSW-UHFFFAOYSA-N
XLogP5.86
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.45
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 5122048
1-[2-(1H-indol-3-yl)ethyl]-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42702059
2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 42772681
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-cyclopropylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 5116020
3-(1H-indol-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 2129206
2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 3478324
1-[(4-tert-butylphenyl)methyl]-3-(4-ethylphenyl)-1-[2-(1H-indol-3-yl)ethyl]urea
CID 4264317
1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-phenylurea
CID 42725646
N-benzyl-2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 42772229
2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 5003466
N-benzyl-2-[(3-fluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 5068445

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 42695868) is 1-[2-(1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)N(CCc1c[nH]c2ccccc12)Cc1ccncc1.
What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is MWHUJJMERHHZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O/c25-24(26,27)19-4-3-5-20(14-19)30-23(32)31(16-17-8-11-28-12-9-17)13-10-18-15-29-22-7-2-1-6-21(18)22/h1-9,11-12,14-15,29H,10,13,16H2,(H,30,32).
What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 438.45 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42695868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).