4-[1-methyl-2-[(3-methylphenyl)methyl]indol-5-yl]oxycyclohexane-1-carboxylic acid

C24H27NO3 — CID 162656651

IUPAC4-[1-methyl-2-[(3-methylphenyl)methyl]indol-5-yl]oxycyclohexane-1-carboxylic acid
SMILESCc1cccc(Cc2cc3cc(OC4CCC(C(=O)O)CC4)ccc3n2C)c1
InChIInChI=1S/C24H27NO3/c1-16-4-3-5-17(12-16)13-20-14-19-15-22(10-11-23(19)25(20)2)28-21-8-6-18(7-9-21)24(26)27/h3-5,10-12,14-15,18,21H,6-9,13H2,1-2H3,(H,26,27)
InChIKeyXJLXECGBLJBFCA-UHFFFAOYSA-N
MW377.48 g/mol
LogP5.10
Rot. Bonds5

About 4-[1-methyl-2-[(3-methylphenyl)methyl]indol-5-yl]oxycyclohexane-1-carboxylic acid

4-[1-methyl-2-[(3-methylphenyl)methyl]indol-5-yl]oxycyclohexane-1-carboxylic acid (PubChem CID 162656651) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 4-[1-methyl-2-[(3-methylphenyl)methyl]indol-5-yl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-methyl-2-[(3-methylphenyl)methyl]indol-5-yl]oxycyclohexane-1-carboxylic acid
PubChem CID162656651
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name4-[1-methyl-2-[(3-methylphenyl)methyl]indol-5-yl]oxycyclohexane-1-carboxylic acid
SMILESCc1cccc(Cc2cc3cc(OC4CCC(C(=O)O)CC4)ccc3n2C)c1
InChIInChI=1S/C24H27NO3/c1-16-4-3-5-17(12-16)13-20-14-19-15-22(10-11-23(19)25(20)2)28-21-8-6-18(7-9-21)24(26)27/h3-5,10-12,14-15,18,21H,6-9,13H2,1-2H3,(H,26,27)
InChIKeyXJLXECGBLJBFCA-UHFFFAOYSA-N
XLogP5.10
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-2-[(3-methylphenyl)methyl]indol-5-yl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-methyl-2-[(3-methylphenyl)methyl]indol-5-yl]oxycyclohexane-1-carboxylic acid (CID 162656651) is 4-[1-methyl-2-[(3-methylphenyl)methyl]indol-5-yl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-methyl-2-[(3-methylphenyl)methyl]indol-5-yl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-methyl-2-[(3-methylphenyl)methyl]indol-5-yl]oxycyclohexane-1-carboxylic acid is Cc1cccc(Cc2cc3cc(OC4CCC(C(=O)O)CC4)ccc3n2C)c1.
What is the InChIKey of 4-[1-methyl-2-[(3-methylphenyl)methyl]indol-5-yl]oxycyclohexane-1-carboxylic acid?
The InChIKey is XJLXECGBLJBFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3/c1-16-4-3-5-17(12-16)13-20-14-19-15-22(10-11-23(19)25(20)2)28-21-8-6-18(7-9-21)24(26)27/h3-5,10-12,14-15,18,21H,6-9,13H2,1-2H3,(H,26,27).
What are the key properties of 4-[1-methyl-2-[(3-methylphenyl)methyl]indol-5-yl]oxycyclohexane-1-carboxylic acid?
4-[1-methyl-2-[(3-methylphenyl)methyl]indol-5-yl]oxycyclohexane-1-carboxylic acid has a molecular weight of 377.48 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-2-[(3-methylphenyl)methyl]indol-5-yl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 162656651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).