2-[4-[1-(1H-indazol-6-yl)-2-phenylethoxy]phenyl]cyclopropane-1-carboxylic acid

C25H22N2O3 — CID 90133087

IUPAC2-[4-[1-(1H-indazol-6-yl)-2-phenylethoxy]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1ccc(OC(Cc2ccccc2)c2ccc3cn[nH]c3c2)cc1
InChIInChI=1S/C25H22N2O3/c28-25(29)22-14-21(22)17-8-10-20(11-9-17)30-24(12-16-4-2-1-3-5-16)18-6-7-19-15-26-27-23(19)13-18/h1-11,13,15,21-22,24H,12,14H2,(H,26,27)(H,28,29)
InChIKeyJTJYWGPURZHXOD-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.11
Rot. Bonds7

About 2-[4-[1-(1H-indazol-6-yl)-2-phenylethoxy]phenyl]cyclopropane-1-carboxylic acid

2-[4-[1-(1H-indazol-6-yl)-2-phenylethoxy]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 90133087) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[4-[1-(1H-indazol-6-yl)-2-phenylethoxy]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[1-(1H-indazol-6-yl)-2-phenylethoxy]phenyl]cyclopropane-1-carboxylic acid
PubChem CID90133087
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name2-[4-[1-(1H-indazol-6-yl)-2-phenylethoxy]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1ccc(OC(Cc2ccccc2)c2ccc3cn[nH]c3c2)cc1
InChIInChI=1S/C25H22N2O3/c28-25(29)22-14-21(22)17-8-10-20(11-9-17)30-24(12-16-4-2-1-3-5-16)18-6-7-19-15-26-27-23(19)13-18/h1-11,13,15,21-22,24H,12,14H2,(H,26,27)(H,28,29)
InChIKeyJTJYWGPURZHXOD-UHFFFAOYSA-N
XLogP5.11
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(1H-indazol-6-yl)-2-phenylethoxy]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-[1-(1H-indazol-6-yl)-2-phenylethoxy]phenyl]cyclopropane-1-carboxylic acid (CID 90133087) is 2-[4-[1-(1H-indazol-6-yl)-2-phenylethoxy]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[1-(1H-indazol-6-yl)-2-phenylethoxy]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-[1-(1H-indazol-6-yl)-2-phenylethoxy]phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1c1ccc(OC(Cc2ccccc2)c2ccc3cn[nH]c3c2)cc1.
What is the InChIKey of 2-[4-[1-(1H-indazol-6-yl)-2-phenylethoxy]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is JTJYWGPURZHXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c28-25(29)22-14-21(22)17-8-10-20(11-9-17)30-24(12-16-4-2-1-3-5-16)18-6-7-19-15-26-27-23(19)13-18/h1-11,13,15,21-22,24H,12,14H2,(H,26,27)(H,28,29).
What are the key properties of 2-[4-[1-(1H-indazol-6-yl)-2-phenylethoxy]phenyl]cyclopropane-1-carboxylic acid?
2-[4-[1-(1H-indazol-6-yl)-2-phenylethoxy]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 398.46 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(1H-indazol-6-yl)-2-phenylethoxy]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90133087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).