1-(2-fluoro-5-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea

C24H20FN5O — CID 50996917

IUPAC1-(2-fluoro-5-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea
SMILESCc1ccc(F)c(NC(=O)Nc2cccc3c2ccn3Cc2ccnc3[nH]ccc23)c1
InChIInChI=1S/C24H20FN5O/c1-15-5-6-19(25)21(13-15)29-24(31)28-20-3-2-4-22-18(20)9-12-30(22)14-16-7-10-26-23-17(16)8-11-27-23/h2-13H,14H2,1H3,(H,26,27)(H2,28,29,31)
InChIKeyKRAAGJAHUMPAAG-UHFFFAOYSA-N
MW413.46 g/mol
LogP5.66
Rot. Bonds4

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

1-(2-fluoro-5-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea (PubChem CID 50996917) has the molecular formula C24H20FN5O and a molecular weight of 413.46 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea.

Molecular Properties

Compound Name1-(2-fluoro-5-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea
PubChem CID50996917
Molecular FormulaC24H20FN5O
Molecular Weight413.46 g/mol
Exact Mass413.17
IUPAC Name1-(2-fluoro-5-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea
SMILESCc1ccc(F)c(NC(=O)Nc2cccc3c2ccn3Cc2ccnc3[nH]ccc23)c1
InChIInChI=1S/C24H20FN5O/c1-15-5-6-19(25)21(13-15)29-24(31)28-20-3-2-4-22-18(20)9-12-30(22)14-16-7-10-26-23-17(16)8-11-27-23/h2-13H,14H2,1H3,(H,26,27)(H2,28,29,31)
InChIKeyKRAAGJAHUMPAAG-UHFFFAOYSA-N
XLogP5.66
TPSA74.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.46
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(2-fluoro-5-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea?
The IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea (CID 50996917) is 1-(2-fluoro-5-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea.
What is the SMILES notation for 1-(2-fluoro-5-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea?
The canonical SMILES for 1-(2-fluoro-5-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea is Cc1ccc(F)c(NC(=O)Nc2cccc3c2ccn3Cc2ccnc3[nH]ccc23)c1.
What is the InChIKey of 1-(2-fluoro-5-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea?
The InChIKey is KRAAGJAHUMPAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O/c1-15-5-6-19(25)21(13-15)29-24(31)28-20-3-2-4-22-18(20)9-12-30(22)14-16-7-10-26-23-17(16)8-11-27-23/h2-13H,14H2,1H3,(H,26,27)(H2,28,29,31).
What are the key properties of 1-(2-fluoro-5-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea?
1-(2-fluoro-5-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea has a molecular weight of 413.46 g/mol, XLogP of 5.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea is sourced from PubChem (CID 50996917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).