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

C24H18F3N5O — CID 50996914

IUPAC1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cccc2c1ccn2Cc1ccnc2[nH]ccc12
InChIInChI=1S/C24H18F3N5O/c25-24(26,27)16-3-1-4-17(13-16)30-23(33)31-20-5-2-6-21-19(20)9-12-32(21)14-15-7-10-28-22-18(15)8-11-29-22/h1-13H,14H2,(H,28,29)(H2,30,31,33)
InChIKeyNYVMOJYFOQUJRU-UHFFFAOYSA-N
MW449.44 g/mol
LogP6.23
Rot. Bonds4

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

1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 50996914) has the molecular formula C24H18F3N5O and a molecular weight of 449.44 g/mol. Its IUPAC name is 1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID50996914
Molecular FormulaC24H18F3N5O
Molecular Weight449.44 g/mol
Exact Mass449.15
IUPAC Name1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cccc2c1ccn2Cc1ccnc2[nH]ccc12
InChIInChI=1S/C24H18F3N5O/c25-24(26,27)16-3-1-4-17(13-16)30-23(33)31-20-5-2-6-21-19(20)9-12-32(21)14-15-7-10-28-22-18(15)8-11-29-22/h1-13H,14H2,(H,28,29)(H2,30,31,33)
InChIKeyNYVMOJYFOQUJRU-UHFFFAOYSA-N
XLogP6.23
TPSA74.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.44
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 50996914) is 1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cccc2c1ccn2Cc1ccnc2[nH]ccc12.
What is the InChIKey of 1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is NYVMOJYFOQUJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O/c25-24(26,27)16-3-1-4-17(13-16)30-23(33)31-20-5-2-6-21-19(20)9-12-32(21)14-15-7-10-28-22-18(15)8-11-29-22/h1-13H,14H2,(H,28,29)(H2,30,31,33).
What are the key properties of 1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 449.44 g/mol, XLogP of 6.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 50996914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).