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

C23H17BrFN5O — CID 50994924

IUPAC1-(5-bromo-2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea
SMILESO=C(Nc1cc(Br)ccc1F)Nc1cccc2c1ccn2Cc1c[nH]c2ncccc12
InChIInChI=1S/C23H17BrFN5O/c24-15-6-7-18(25)20(11-15)29-23(31)28-19-4-1-5-21-17(19)8-10-30(21)13-14-12-27-22-16(14)3-2-9-26-22/h1-12H,13H2,(H,26,27)(H2,28,29,31)
InChIKeyCCSWRSNLOHOYGM-UHFFFAOYSA-N
MW478.33 g/mol
LogP6.11
Rot. Bonds4

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

1-(5-bromo-2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea (PubChem CID 50994924) has the molecular formula C23H17BrFN5O and a molecular weight of 478.33 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea
PubChem CID50994924
Molecular FormulaC23H17BrFN5O
Molecular Weight478.33 g/mol
Exact Mass477.06
IUPAC Name1-(5-bromo-2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea
SMILESO=C(Nc1cc(Br)ccc1F)Nc1cccc2c1ccn2Cc1c[nH]c2ncccc12
InChIInChI=1S/C23H17BrFN5O/c24-15-6-7-18(25)20(11-15)29-23(31)28-19-4-1-5-21-17(19)8-10-30(21)13-14-12-27-22-16(14)3-2-9-26-22/h1-12H,13H2,(H,26,27)(H2,28,29,31)
InChIKeyCCSWRSNLOHOYGM-UHFFFAOYSA-N
XLogP6.11
TPSA74.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.33
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea (CID 50994924) is 1-(5-bromo-2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea is O=C(Nc1cc(Br)ccc1F)Nc1cccc2c1ccn2Cc1c[nH]c2ncccc12.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea?
The InChIKey is CCSWRSNLOHOYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrFN5O/c24-15-6-7-18(25)20(11-15)29-23(31)28-19-4-1-5-21-17(19)8-10-30(21)13-14-12-27-22-16(14)3-2-9-26-22/h1-12H,13H2,(H,26,27)(H2,28,29,31).
What are the key properties of 1-(5-bromo-2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea?
1-(5-bromo-2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea has a molecular weight of 478.33 g/mol, XLogP of 6.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea is sourced from PubChem (CID 50994924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).