1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-methyl-1-(pyridin-4-ylmethyl)indol-4-yl]urea

C23H18ClF3N4O — CID 11503514

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-methyl-1-(pyridin-4-ylmethyl)indol-4-yl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccn(Cc3ccncc3)c12
InChIInChI=1S/C23H18ClF3N4O/c1-14-2-5-20(17-8-11-31(21(14)17)13-15-6-9-28-10-7-15)30-22(32)29-16-3-4-19(24)18(12-16)23(25,26)27/h2-12H,13H2,1H3,(H2,29,30,32)
InChIKeyVNBHBBDWWITXBR-UHFFFAOYSA-N
MW458.87 g/mol
LogP6.71
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-methyl-1-(pyridin-4-ylmethyl)indol-4-yl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-methyl-1-(pyridin-4-ylmethyl)indol-4-yl]urea (PubChem CID 11503514) has the molecular formula C23H18ClF3N4O and a molecular weight of 458.87 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-methyl-1-(pyridin-4-ylmethyl)indol-4-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-methyl-1-(pyridin-4-ylmethyl)indol-4-yl]urea
PubChem CID11503514
Molecular FormulaC23H18ClF3N4O
Molecular Weight458.87 g/mol
Exact Mass458.11
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-methyl-1-(pyridin-4-ylmethyl)indol-4-yl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccn(Cc3ccncc3)c12
InChIInChI=1S/C23H18ClF3N4O/c1-14-2-5-20(17-8-11-31(21(14)17)13-15-6-9-28-10-7-15)30-22(32)29-16-3-4-19(24)18(12-16)23(25,26)27/h2-12H,13H2,1H3,(H2,29,30,32)
InChIKeyVNBHBBDWWITXBR-UHFFFAOYSA-N
XLogP6.71
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.87
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-methyl-1-(pyridin-4-ylmethyl)indol-4-yl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-methyl-1-(pyridin-4-ylmethyl)indol-4-yl]urea (CID 11503514) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-methyl-1-(pyridin-4-ylmethyl)indol-4-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-methyl-1-(pyridin-4-ylmethyl)indol-4-yl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-methyl-1-(pyridin-4-ylmethyl)indol-4-yl]urea is Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccn(Cc3ccncc3)c12.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-methyl-1-(pyridin-4-ylmethyl)indol-4-yl]urea?
The InChIKey is VNBHBBDWWITXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4O/c1-14-2-5-20(17-8-11-31(21(14)17)13-15-6-9-28-10-7-15)30-22(32)29-16-3-4-19(24)18(12-16)23(25,26)27/h2-12H,13H2,1H3,(H2,29,30,32).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-methyl-1-(pyridin-4-ylmethyl)indol-4-yl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-methyl-1-(pyridin-4-ylmethyl)indol-4-yl]urea has a molecular weight of 458.87 g/mol, XLogP of 6.71, 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-[7-methyl-1-(pyridin-4-ylmethyl)indol-4-yl]urea is sourced from PubChem (CID 11503514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).