2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylindole-5-carboxylic acid

C35H32ClNO4 — CID 10281339

IUPAC2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylindole-5-carboxylic acid
SMILESCOc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3cc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C35H32ClNO4/c1-40-31-16-17-32(23-7-12-28(36)13-8-23)27(20-31)22-41-30-14-9-24(10-15-30)34-21-26-19-25(35(38)39)11-18-33(26)37(34)29-5-3-2-4-6-29/h7-21,29H,2-6,22H2,1H3,(H,38,39)
InChIKeyBLDMYGXHGQDUQD-UHFFFAOYSA-N
MW566.10 g/mol
LogP9.42
Rot. Bonds8

About 2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylindole-5-carboxylic acid

2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylindole-5-carboxylic acid (PubChem CID 10281339) has the molecular formula C35H32ClNO4 and a molecular weight of 566.10 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylindole-5-carboxylic acid
PubChem CID10281339
Molecular FormulaC35H32ClNO4
Molecular Weight566.10 g/mol
Exact Mass565.20
IUPAC Name2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylindole-5-carboxylic acid
SMILESCOc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3cc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C35H32ClNO4/c1-40-31-16-17-32(23-7-12-28(36)13-8-23)27(20-31)22-41-30-14-9-24(10-15-30)34-21-26-19-25(35(38)39)11-18-33(26)37(34)29-5-3-2-4-6-29/h7-21,29H,2-6,22H2,1H3,(H,38,39)
InChIKeyBLDMYGXHGQDUQD-UHFFFAOYSA-N
XLogP9.42
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.10
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylindole-5-carboxylic acid?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylindole-5-carboxylic acid (CID 10281339) is 2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylindole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylindole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylindole-5-carboxylic acid is COc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3cc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1.
What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylindole-5-carboxylic acid?
The InChIKey is BLDMYGXHGQDUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClNO4/c1-40-31-16-17-32(23-7-12-28(36)13-8-23)27(20-31)22-41-30-14-9-24(10-15-30)34-21-26-19-25(35(38)39)11-18-33(26)37(34)29-5-3-2-4-6-29/h7-21,29H,2-6,22H2,1H3,(H,38,39).
What are the key properties of 2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylindole-5-carboxylic acid?
2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylindole-5-carboxylic acid has a molecular weight of 566.10 g/mol, XLogP of 9.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylindole-5-carboxylic acid is sourced from PubChem (CID 10281339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).