1-(4-phenoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethyl)indazol-5-yl]urea

C26H27N5O2 — CID 11419338

IUPAC1-(4-phenoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethyl)indazol-5-yl]urea
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2nn(CCN3CCCC3)cc2c1
InChIInChI=1S/C26H27N5O2/c32-26(27-21-8-11-24(12-9-21)33-23-6-2-1-3-7-23)28-22-10-13-25-20(18-22)19-31(29-25)17-16-30-14-4-5-15-30/h1-3,6-13,18-19H,4-5,14-17H2,(H2,27,28,32)
InChIKeyLUDDAWLMHRIEHA-UHFFFAOYSA-N
MW441.54 g/mol
LogP5.57
Rot. Bonds7

About 1-(4-phenoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethyl)indazol-5-yl]urea

1-(4-phenoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethyl)indazol-5-yl]urea (PubChem CID 11419338) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 1-(4-phenoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethyl)indazol-5-yl]urea.

Molecular Properties

Compound Name1-(4-phenoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethyl)indazol-5-yl]urea
PubChem CID11419338
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name1-(4-phenoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethyl)indazol-5-yl]urea
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2nn(CCN3CCCC3)cc2c1
InChIInChI=1S/C26H27N5O2/c32-26(27-21-8-11-24(12-9-21)33-23-6-2-1-3-7-23)28-22-10-13-25-20(18-22)19-31(29-25)17-16-30-14-4-5-15-30/h1-3,6-13,18-19H,4-5,14-17H2,(H2,27,28,32)
InChIKeyLUDDAWLMHRIEHA-UHFFFAOYSA-N
XLogP5.57
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.54
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethyl)indazol-5-yl]urea?
The IUPAC name of 1-(4-phenoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethyl)indazol-5-yl]urea (CID 11419338) is 1-(4-phenoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethyl)indazol-5-yl]urea.
What is the SMILES notation for 1-(4-phenoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethyl)indazol-5-yl]urea?
The canonical SMILES for 1-(4-phenoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethyl)indazol-5-yl]urea is O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2nn(CCN3CCCC3)cc2c1.
What is the InChIKey of 1-(4-phenoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethyl)indazol-5-yl]urea?
The InChIKey is LUDDAWLMHRIEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c32-26(27-21-8-11-24(12-9-21)33-23-6-2-1-3-7-23)28-22-10-13-25-20(18-22)19-31(29-25)17-16-30-14-4-5-15-30/h1-3,6-13,18-19H,4-5,14-17H2,(H2,27,28,32).
What are the key properties of 1-(4-phenoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethyl)indazol-5-yl]urea?
1-(4-phenoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethyl)indazol-5-yl]urea has a molecular weight of 441.54 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethyl)indazol-5-yl]urea is sourced from PubChem (CID 11419338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).