1-[2-(4-phenoxyphenyl)ethyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea

C28H31N5O2 — CID 11454184

IUPAC1-[2-(4-phenoxyphenyl)ethyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea
SMILESO=C(NCCc1ccc(Oc2ccccc2)cc1)Nc1ccc2cnn(CCN3CCCC3)c2c1
InChIInChI=1S/C28H31N5O2/c34-28(29-15-14-22-8-12-26(13-9-22)35-25-6-2-1-3-7-25)31-24-11-10-23-21-30-33(27(23)20-24)19-18-32-16-4-5-17-32/h1-3,6-13,20-21H,4-5,14-19H2,(H2,29,31,34)
InChIKeyZYFROZAPTFMWIE-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.29
Rot. Bonds9

About 1-[2-(4-phenoxyphenyl)ethyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea

1-[2-(4-phenoxyphenyl)ethyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea (PubChem CID 11454184) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 1-[2-(4-phenoxyphenyl)ethyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea.

Molecular Properties

Compound Name1-[2-(4-phenoxyphenyl)ethyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea
PubChem CID11454184
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name1-[2-(4-phenoxyphenyl)ethyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea
SMILESO=C(NCCc1ccc(Oc2ccccc2)cc1)Nc1ccc2cnn(CCN3CCCC3)c2c1
InChIInChI=1S/C28H31N5O2/c34-28(29-15-14-22-8-12-26(13-9-22)35-25-6-2-1-3-7-25)31-24-11-10-23-21-30-33(27(23)20-24)19-18-32-16-4-5-17-32/h1-3,6-13,20-21H,4-5,14-19H2,(H2,29,31,34)
InChIKeyZYFROZAPTFMWIE-UHFFFAOYSA-N
XLogP5.29
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-phenoxyphenyl)ethyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea?
The IUPAC name of 1-[2-(4-phenoxyphenyl)ethyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea (CID 11454184) is 1-[2-(4-phenoxyphenyl)ethyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea.
What is the SMILES notation for 1-[2-(4-phenoxyphenyl)ethyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea?
The canonical SMILES for 1-[2-(4-phenoxyphenyl)ethyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea is O=C(NCCc1ccc(Oc2ccccc2)cc1)Nc1ccc2cnn(CCN3CCCC3)c2c1.
What is the InChIKey of 1-[2-(4-phenoxyphenyl)ethyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea?
The InChIKey is ZYFROZAPTFMWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c34-28(29-15-14-22-8-12-26(13-9-22)35-25-6-2-1-3-7-25)31-24-11-10-23-21-30-33(27(23)20-24)19-18-32-16-4-5-17-32/h1-3,6-13,20-21H,4-5,14-19H2,(H2,29,31,34).
What are the key properties of 1-[2-(4-phenoxyphenyl)ethyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea?
1-[2-(4-phenoxyphenyl)ethyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea has a molecular weight of 469.59 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-phenoxyphenyl)ethyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea is sourced from PubChem (CID 11454184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).