1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea

C22H16ClF3N4O — CID 11662262

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc2c(ccn2Cc2ccncc2)c1
InChIInChI=1S/C22H16ClF3N4O/c23-19-3-1-17(12-18(19)22(24,25)26)29-21(31)28-16-2-4-20-15(11-16)7-10-30(20)13-14-5-8-27-9-6-14/h1-12H,13H2,(H2,28,29,31)
InChIKeyRJAUIFUJMCXRMJ-UHFFFAOYSA-N
MW444.84 g/mol
LogP6.40
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea (PubChem CID 11662262) has the molecular formula C22H16ClF3N4O and a molecular weight of 444.84 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea
PubChem CID11662262
Molecular FormulaC22H16ClF3N4O
Molecular Weight444.84 g/mol
Exact Mass444.10
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc2c(ccn2Cc2ccncc2)c1
InChIInChI=1S/C22H16ClF3N4O/c23-19-3-1-17(12-18(19)22(24,25)26)29-21(31)28-16-2-4-20-15(11-16)7-10-30(20)13-14-5-8-27-9-6-14/h1-12H,13H2,(H2,28,29,31)
InChIKeyRJAUIFUJMCXRMJ-UHFFFAOYSA-N
XLogP6.40
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.84
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea (CID 11662262) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc2c(ccn2Cc2ccncc2)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea?
The InChIKey is RJAUIFUJMCXRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O/c23-19-3-1-17(12-18(19)22(24,25)26)29-21(31)28-16-2-4-20-15(11-16)7-10-30(20)13-14-5-8-27-9-6-14/h1-12H,13H2,(H2,28,29,31).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea has a molecular weight of 444.84 g/mol, XLogP of 6.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea is sourced from PubChem (CID 11662262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).