1-[5-methyl-2-(trifluoromethyl)phenyl]-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea

C25H20F3N5O — CID 50997087

IUPAC1-[5-methyl-2-(trifluoromethyl)phenyl]-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea
SMILESCc1ccc(C(F)(F)F)c(NC(=O)Nc2cccc3c2ccn3Cc2ccnc3[nH]ccc23)c1
InChIInChI=1S/C25H20F3N5O/c1-15-5-6-19(25(26,27)28)21(13-15)32-24(34)31-20-3-2-4-22-18(20)9-12-33(22)14-16-7-10-29-23-17(16)8-11-30-23/h2-13H,14H2,1H3,(H,29,30)(H2,31,32,34)
InChIKeyBLDBGWZBXIMLPR-UHFFFAOYSA-N
MW463.46 g/mol
LogP6.54
Rot. Bonds4

About 1-[5-methyl-2-(trifluoromethyl)phenyl]-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea

1-[5-methyl-2-(trifluoromethyl)phenyl]-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea (PubChem CID 50997087) has the molecular formula C25H20F3N5O and a molecular weight of 463.46 g/mol. Its IUPAC name is 1-[5-methyl-2-(trifluoromethyl)phenyl]-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea.

Molecular Properties

Compound Name1-[5-methyl-2-(trifluoromethyl)phenyl]-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea
PubChem CID50997087
Molecular FormulaC25H20F3N5O
Molecular Weight463.46 g/mol
Exact Mass463.16
IUPAC Name1-[5-methyl-2-(trifluoromethyl)phenyl]-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea
SMILESCc1ccc(C(F)(F)F)c(NC(=O)Nc2cccc3c2ccn3Cc2ccnc3[nH]ccc23)c1
InChIInChI=1S/C25H20F3N5O/c1-15-5-6-19(25(26,27)28)21(13-15)32-24(34)31-20-3-2-4-22-18(20)9-12-33(22)14-16-7-10-29-23-17(16)8-11-30-23/h2-13H,14H2,1H3,(H,29,30)(H2,31,32,34)
InChIKeyBLDBGWZBXIMLPR-UHFFFAOYSA-N
XLogP6.54
TPSA74.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.46
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[5-methyl-2-(trifluoromethyl)phenyl]-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-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-[5-methyl-2-(trifluoromethyl)phenyl]-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea?
The IUPAC name of 1-[5-methyl-2-(trifluoromethyl)phenyl]-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea (CID 50997087) is 1-[5-methyl-2-(trifluoromethyl)phenyl]-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea.
What is the SMILES notation for 1-[5-methyl-2-(trifluoromethyl)phenyl]-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea?
The canonical SMILES for 1-[5-methyl-2-(trifluoromethyl)phenyl]-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea is Cc1ccc(C(F)(F)F)c(NC(=O)Nc2cccc3c2ccn3Cc2ccnc3[nH]ccc23)c1.
What is the InChIKey of 1-[5-methyl-2-(trifluoromethyl)phenyl]-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea?
The InChIKey is BLDBGWZBXIMLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O/c1-15-5-6-19(25(26,27)28)21(13-15)32-24(34)31-20-3-2-4-22-18(20)9-12-33(22)14-16-7-10-29-23-17(16)8-11-30-23/h2-13H,14H2,1H3,(H,29,30)(H2,31,32,34).
What are the key properties of 1-[5-methyl-2-(trifluoromethyl)phenyl]-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea?
1-[5-methyl-2-(trifluoromethyl)phenyl]-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea has a molecular weight of 463.46 g/mol, XLogP of 6.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-2-(trifluoromethyl)phenyl]-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea is sourced from PubChem (CID 50997087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).