2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid

C29H30N2O3 — CID 46946932

IUPAC2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)CCN4C(=O)Nc3ccccc3)cc2)CC1
InChIInChI=1S/C29H30N2O3/c32-28(33)18-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-15-27-25(19-24)16-17-31(27)29(34)30-26-4-2-1-3-5-26/h1-5,10-15,19-21H,6-9,16-18H2,(H,30,34)(H,32,33)
InChIKeyIJHQOXZIFUTDNG-UHFFFAOYSA-N
MW454.57 g/mol
LogP6.70
Rot. Bonds5

About 2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 46946932) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid
PubChem CID46946932
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)CCN4C(=O)Nc3ccccc3)cc2)CC1
InChIInChI=1S/C29H30N2O3/c32-28(33)18-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-15-27-25(19-24)16-17-31(27)29(34)30-26-4-2-1-3-5-26/h1-5,10-15,19-21H,6-9,16-18H2,(H,30,34)(H,32,33)
InChIKeyIJHQOXZIFUTDNG-UHFFFAOYSA-N
XLogP6.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid (CID 46946932) is 2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)CCN4C(=O)Nc3ccccc3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is IJHQOXZIFUTDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c32-28(33)18-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-15-27-25(19-24)16-17-31(27)29(34)30-26-4-2-1-3-5-26/h1-5,10-15,19-21H,6-9,16-18H2,(H,30,34)(H,32,33).
What are the key properties of 2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 454.57 g/mol, XLogP of 6.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 46946932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).