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

C24H18F3N5O2 — CID 50995116

IUPAC1-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1cccc(OC(F)(F)F)c1)Nc1cccc2c1ccn2Cc1c[nH]c2ncccc12
InChIInChI=1S/C24H18F3N5O2/c25-24(26,27)34-17-5-1-4-16(12-17)30-23(33)31-20-7-2-8-21-19(20)9-11-32(21)14-15-13-29-22-18(15)6-3-10-28-22/h1-13H,14H2,(H,28,29)(H2,30,31,33)
InChIKeyBZOIVUFYQSMAQR-UHFFFAOYSA-N
MW465.44 g/mol
LogP6.11
Rot. Bonds5

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

1-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea (PubChem CID 50995116) has the molecular formula C24H18F3N5O2 and a molecular weight of 465.44 g/mol. Its IUPAC name is 1-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea
PubChem CID50995116
Molecular FormulaC24H18F3N5O2
Molecular Weight465.44 g/mol
Exact Mass465.14
IUPAC Name1-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1cccc(OC(F)(F)F)c1)Nc1cccc2c1ccn2Cc1c[nH]c2ncccc12
InChIInChI=1S/C24H18F3N5O2/c25-24(26,27)34-17-5-1-4-16(12-17)30-23(33)31-20-7-2-8-21-19(20)9-11-32(21)14-15-13-29-22-18(15)6-3-10-28-22/h1-13H,14H2,(H,28,29)(H2,30,31,33)
InChIKeyBZOIVUFYQSMAQR-UHFFFAOYSA-N
XLogP6.11
TPSA83.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.44
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea with MolForge

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Related Compounds

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CID 11656518
Type II inhibitor, 5
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3-{1-[2-(1H-Indol-4-yloxy)-ethyl]-1,2,3,6-tetrahydro-pyridin-4-yl}-1H-pyrrolo[2,3-b]pyridine
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N-(3-tert-butylphenyl)-1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl]oxybenzimidazol-2-amine
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5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-N-(3-(trifluoromethyl)phenyl)-1H-indole-1-carboxamide
CID 59394429
US10131667, Example 33
CID 72946003
Lut-014
CID 138319775
3-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-[(4-fluorophenyl)methyl]urea (2)
CID 121225767
3-(3-fluoro-4-{[2-(pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy}phenyl)-1-[(4-fluorophenyl)methyl]urea (2a)
CID 121225768
6-(5-methoxy-1-methyl-1H-indol-3-yl)-5H-pyrrolo[2,3-b]pyrazine
CID 9860448
7-methoxy-N-[(4-methoxyphenyl)methyl]-5H-pyrimido[5,4-b]indol-4-amine
CID 907638

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea (CID 50995116) is 1-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea is O=C(Nc1cccc(OC(F)(F)F)c1)Nc1cccc2c1ccn2Cc1c[nH]c2ncccc12.
What is the InChIKey of 1-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea?
The InChIKey is BZOIVUFYQSMAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O2/c25-24(26,27)34-17-5-1-4-16(12-17)30-23(33)31-20-7-2-8-21-19(20)9-11-32(21)14-15-13-29-22-18(15)6-3-10-28-22/h1-13H,14H2,(H,28,29)(H2,30,31,33).
What are the key properties of 1-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea?
1-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea has a molecular weight of 465.44 g/mol, XLogP of 6.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 50995116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).