1-[1-[2-(azepan-1-yl)ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea

C28H31N5O2 — CID 11442761

IUPAC1-[1-[2-(azepan-1-yl)ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2c(cnn2CCN2CCCCCC2)c1
InChIInChI=1S/C28H31N5O2/c34-28(30-23-10-13-26(14-11-23)35-25-8-4-3-5-9-25)31-24-12-15-27-22(20-24)21-29-33(27)19-18-32-16-6-1-2-7-17-32/h3-5,8-15,20-21H,1-2,6-7,16-19H2,(H2,30,31,34)
InChIKeyQHGDIVQNYIWTEJ-UHFFFAOYSA-N
MW469.59 g/mol
LogP6.35
Rot. Bonds7

About 1-[1-[2-(azepan-1-yl)ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea

1-[1-[2-(azepan-1-yl)ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea (PubChem CID 11442761) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 1-[1-[2-(azepan-1-yl)ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

Compound Name1-[1-[2-(azepan-1-yl)ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea
PubChem CID11442761
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name1-[1-[2-(azepan-1-yl)ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2c(cnn2CCN2CCCCCC2)c1
InChIInChI=1S/C28H31N5O2/c34-28(30-23-10-13-26(14-11-23)35-25-8-4-3-5-9-25)31-24-12-15-27-22(20-24)21-29-33(27)19-18-32-16-6-1-2-7-17-32/h3-5,8-15,20-21H,1-2,6-7,16-19H2,(H2,30,31,34)
InChIKeyQHGDIVQNYIWTEJ-UHFFFAOYSA-N
XLogP6.35
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(azepan-1-yl)ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea?
The IUPAC name of 1-[1-[2-(azepan-1-yl)ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea (CID 11442761) is 1-[1-[2-(azepan-1-yl)ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea.
What is the SMILES notation for 1-[1-[2-(azepan-1-yl)ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea?
The canonical SMILES for 1-[1-[2-(azepan-1-yl)ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea is O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2c(cnn2CCN2CCCCCC2)c1.
What is the InChIKey of 1-[1-[2-(azepan-1-yl)ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea?
The InChIKey is QHGDIVQNYIWTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c34-28(30-23-10-13-26(14-11-23)35-25-8-4-3-5-9-25)31-24-12-15-27-22(20-24)21-29-33(27)19-18-32-16-6-1-2-7-17-32/h3-5,8-15,20-21H,1-2,6-7,16-19H2,(H2,30,31,34).
What are the key properties of 1-[1-[2-(azepan-1-yl)ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea?
1-[1-[2-(azepan-1-yl)ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea has a molecular weight of 469.59 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(azepan-1-yl)ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 11442761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).