2-[4-[4-[1-(phenylcarbamoyl)indazol-5-yl]phenyl]cyclohexyl]acetic acid

C28H27N3O3 — CID 58064451

IUPAC2-[4-[4-[1-(phenylcarbamoyl)indazol-5-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(cnn4C(=O)Nc4ccccc4)c3)cc2)CC1
InChIInChI=1S/C28H27N3O3/c32-27(33)16-19-6-8-20(9-7-19)21-10-12-22(13-11-21)23-14-15-26-24(17-23)18-29-31(26)28(34)30-25-4-2-1-3-5-25/h1-5,10-15,17-20H,6-9,16H2,(H,30,34)(H,32,33)
InChIKeyCNKHFBSJYAAGDV-UHFFFAOYSA-N
MW453.54 g/mol
LogP6.53
Rot. Bonds5

About 2-[4-[4-[1-(phenylcarbamoyl)indazol-5-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[1-(phenylcarbamoyl)indazol-5-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 58064451) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[4-[4-[1-(phenylcarbamoyl)indazol-5-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[1-(phenylcarbamoyl)indazol-5-yl]phenyl]cyclohexyl]acetic acid
PubChem CID58064451
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name2-[4-[4-[1-(phenylcarbamoyl)indazol-5-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(cnn4C(=O)Nc4ccccc4)c3)cc2)CC1
InChIInChI=1S/C28H27N3O3/c32-27(33)16-19-6-8-20(9-7-19)21-10-12-22(13-11-21)23-14-15-26-24(17-23)18-29-31(26)28(34)30-25-4-2-1-3-5-25/h1-5,10-15,17-20H,6-9,16H2,(H,30,34)(H,32,33)
InChIKeyCNKHFBSJYAAGDV-UHFFFAOYSA-N
XLogP6.53
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1-(phenylcarbamoyl)indazol-5-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[1-(phenylcarbamoyl)indazol-5-yl]phenyl]cyclohexyl]acetic acid (CID 58064451) is 2-[4-[4-[1-(phenylcarbamoyl)indazol-5-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[1-(phenylcarbamoyl)indazol-5-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[1-(phenylcarbamoyl)indazol-5-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3ccc4c(cnn4C(=O)Nc4ccccc4)c3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[1-(phenylcarbamoyl)indazol-5-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is CNKHFBSJYAAGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c32-27(33)16-19-6-8-20(9-7-19)21-10-12-22(13-11-21)23-14-15-26-24(17-23)18-29-31(26)28(34)30-25-4-2-1-3-5-25/h1-5,10-15,17-20H,6-9,16H2,(H,30,34)(H,32,33).
What are the key properties of 2-[4-[4-[1-(phenylcarbamoyl)indazol-5-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[1-(phenylcarbamoyl)indazol-5-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 453.54 g/mol, XLogP of 6.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[1-(phenylcarbamoyl)indazol-5-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 58064451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).