1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea

C22H16ClF3N4O — CID 58703460

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea
SMILESO=C(Nc1ccc2c(ccn2Cc2ccncc2)c1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C22H16ClF3N4O/c23-18-3-1-16(22(24,25)26)12-19(18)29-21(31)28-17-2-4-20-15(11-17)7-10-30(20)13-14-5-8-27-9-6-14/h1-12H,13H2,(H2,28,29,31)
InChIKeyBODINVSOSLSUTP-UHFFFAOYSA-N
MW444.84 g/mol
LogP6.40
Rot. Bonds4

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea (PubChem CID 58703460) has the molecular formula C22H16ClF3N4O and a molecular weight of 444.84 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea
PubChem CID58703460
Molecular FormulaC22H16ClF3N4O
Molecular Weight444.84 g/mol
Exact Mass444.10
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea
SMILESO=C(Nc1ccc2c(ccn2Cc2ccncc2)c1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C22H16ClF3N4O/c23-18-3-1-16(22(24,25)26)12-19(18)29-21(31)28-17-2-4-20-15(11-17)7-10-30(20)13-14-5-8-27-9-6-14/h1-12H,13H2,(H2,28,29,31)
InChIKeyBODINVSOSLSUTP-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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea (CID 58703460) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea is O=C(Nc1ccc2c(ccn2Cc2ccncc2)c1)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea?
The InChIKey is BODINVSOSLSUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O/c23-18-3-1-16(22(24,25)26)12-19(18)29-21(31)28-17-2-4-20-15(11-17)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-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea?
1-[2-chloro-5-(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-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea is sourced from PubChem (CID 58703460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).