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

C29H28N2O3 — CID 46946735

IUPAC2-[4-[4-[1-(phenylcarbamoyl)indol-5-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(ccn4C(=O)Nc4ccccc4)c3)cc2)CC1
InChIInChI=1S/C29H28N2O3/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/h1-5,10-17,19-21H,6-9,18H2,(H,30,34)(H,32,33)
InChIKeyWYMQACLXNAFBRM-UHFFFAOYSA-N
MW452.55 g/mol
LogP7.14
Rot. Bonds5

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

2-[4-[4-[1-(phenylcarbamoyl)indol-5-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 46946735) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 2-[4-[4-[1-(phenylcarbamoyl)indol-5-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[1-(phenylcarbamoyl)indol-5-yl]phenyl]cyclohexyl]acetic acid
PubChem CID46946735
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name2-[4-[4-[1-(phenylcarbamoyl)indol-5-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(ccn4C(=O)Nc4ccccc4)c3)cc2)CC1
InChIInChI=1S/C29H28N2O3/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/h1-5,10-17,19-21H,6-9,18H2,(H,30,34)(H,32,33)
InChIKeyWYMQACLXNAFBRM-UHFFFAOYSA-N
XLogP7.14
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1-(phenylcarbamoyl)indol-5-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[1-(phenylcarbamoyl)indol-5-yl]phenyl]cyclohexyl]acetic acid (CID 46946735) is 2-[4-[4-[1-(phenylcarbamoyl)indol-5-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[1-(phenylcarbamoyl)indol-5-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[1-(phenylcarbamoyl)indol-5-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3ccc4c(ccn4C(=O)Nc4ccccc4)c3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[1-(phenylcarbamoyl)indol-5-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is WYMQACLXNAFBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/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/h1-5,10-17,19-21H,6-9,18H2,(H,30,34)(H,32,33).
What are the key properties of 2-[4-[4-[1-(phenylcarbamoyl)indol-5-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[1-(phenylcarbamoyl)indol-5-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 452.55 g/mol, XLogP of 7.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[1-(phenylcarbamoyl)indol-5-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 46946735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).