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

C27H29N5O2 — CID 11518159

IUPAC1-(4-phenylmethoxyphenyl)-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)Nc1ccc2cnn(CCN3CCCC3)c2c1
InChIInChI=1S/C27H29N5O2/c33-27(29-23-10-12-25(13-11-23)34-20-21-6-2-1-3-7-21)30-24-9-8-22-19-28-32(26(22)18-24)17-16-31-14-4-5-15-31/h1-3,6-13,18-19H,4-5,14-17,20H2,(H2,29,30,33)
InChIKeyMKWZMWRFPPUXEB-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.36
Rot. Bonds8

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

1-(4-phenylmethoxyphenyl)-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea (PubChem CID 11518159) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-(4-phenylmethoxyphenyl)-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea.

Molecular Properties

Compound Name1-(4-phenylmethoxyphenyl)-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea
PubChem CID11518159
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name1-(4-phenylmethoxyphenyl)-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)Nc1ccc2cnn(CCN3CCCC3)c2c1
InChIInChI=1S/C27H29N5O2/c33-27(29-23-10-12-25(13-11-23)34-20-21-6-2-1-3-7-21)30-24-9-8-22-19-28-32(26(22)18-24)17-16-31-14-4-5-15-31/h1-3,6-13,18-19H,4-5,14-17,20H2,(H2,29,30,33)
InChIKeyMKWZMWRFPPUXEB-UHFFFAOYSA-N
XLogP5.36
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylmethoxyphenyl)-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea?
The IUPAC name of 1-(4-phenylmethoxyphenyl)-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea (CID 11518159) is 1-(4-phenylmethoxyphenyl)-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea.
What is the SMILES notation for 1-(4-phenylmethoxyphenyl)-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea?
The canonical SMILES for 1-(4-phenylmethoxyphenyl)-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea is O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1ccc2cnn(CCN3CCCC3)c2c1.
What is the InChIKey of 1-(4-phenylmethoxyphenyl)-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea?
The InChIKey is MKWZMWRFPPUXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c33-27(29-23-10-12-25(13-11-23)34-20-21-6-2-1-3-7-21)30-24-9-8-22-19-28-32(26(22)18-24)17-16-31-14-4-5-15-31/h1-3,6-13,18-19H,4-5,14-17,20H2,(H2,29,30,33).
What are the key properties of 1-(4-phenylmethoxyphenyl)-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea?
1-(4-phenylmethoxyphenyl)-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea has a molecular weight of 455.56 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylmethoxyphenyl)-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea is sourced from PubChem (CID 11518159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).