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

C24H20BrN5O2 — CID 68753327

IUPAC1-(5-bromo-2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea
SMILESCOc1ccc(Br)cc1NC(=O)Nc1cccc2c1ccn2Cc1c[nH]c2ncccc12
InChIInChI=1S/C24H20BrN5O2/c1-32-22-8-7-16(25)12-20(22)29-24(31)28-19-5-2-6-21-18(19)9-11-30(21)14-15-13-27-23-17(15)4-3-10-26-23/h2-13H,14H2,1H3,(H,26,27)(H2,28,29,31)
InChIKeyZEEQXTGBUHLHFK-UHFFFAOYSA-N
MW490.36 g/mol
LogP5.98
Rot. Bonds5

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

1-(5-bromo-2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea (PubChem CID 68753327) has the molecular formula C24H20BrN5O2 and a molecular weight of 490.36 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea
PubChem CID68753327
Molecular FormulaC24H20BrN5O2
Molecular Weight490.36 g/mol
Exact Mass489.08
IUPAC Name1-(5-bromo-2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea
SMILESCOc1ccc(Br)cc1NC(=O)Nc1cccc2c1ccn2Cc1c[nH]c2ncccc12
InChIInChI=1S/C24H20BrN5O2/c1-32-22-8-7-16(25)12-20(22)29-24(31)28-19-5-2-6-21-18(19)9-11-30(21)14-15-13-27-23-17(15)4-3-10-26-23/h2-13H,14H2,1H3,(H,26,27)(H2,28,29,31)
InChIKeyZEEQXTGBUHLHFK-UHFFFAOYSA-N
XLogP5.98
TPSA83.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.36
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea (CID 68753327) is 1-(5-bromo-2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea is COc1ccc(Br)cc1NC(=O)Nc1cccc2c1ccn2Cc1c[nH]c2ncccc12.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea?
The InChIKey is ZEEQXTGBUHLHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN5O2/c1-32-22-8-7-16(25)12-20(22)29-24(31)28-19-5-2-6-21-18(19)9-11-30(21)14-15-13-27-23-17(15)4-3-10-26-23/h2-13H,14H2,1H3,(H,26,27)(H2,28,29,31).
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea?
1-(5-bromo-2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea has a molecular weight of 490.36 g/mol, XLogP of 5.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea is sourced from PubChem (CID 68753327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).