6-cyclohexyloxy-4-phenylmethoxy-1H-indole-2-carboxylic acid

C22H23NO4 — CID 175367557

IUPAC6-cyclohexyloxy-4-phenylmethoxy-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2c(OCc3ccccc3)cc(OC3CCCCC3)cc2[nH]1
InChIInChI=1S/C22H23NO4/c24-22(25)20-13-18-19(23-20)11-17(27-16-9-5-2-6-10-16)12-21(18)26-14-15-7-3-1-4-8-15/h1,3-4,7-8,11-13,16,23H,2,5-6,9-10,14H2,(H,24,25)
InChIKeyWTJKYGPBZLLKSS-UHFFFAOYSA-N
MW365.43 g/mol
LogP5.16
Rot. Bonds6

About 6-cyclohexyloxy-4-phenylmethoxy-1H-indole-2-carboxylic acid

6-cyclohexyloxy-4-phenylmethoxy-1H-indole-2-carboxylic acid (PubChem CID 175367557) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 6-cyclohexyloxy-4-phenylmethoxy-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclohexyloxy-4-phenylmethoxy-1H-indole-2-carboxylic acid
PubChem CID175367557
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name6-cyclohexyloxy-4-phenylmethoxy-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2c(OCc3ccccc3)cc(OC3CCCCC3)cc2[nH]1
InChIInChI=1S/C22H23NO4/c24-22(25)20-13-18-19(23-20)11-17(27-16-9-5-2-6-10-16)12-21(18)26-14-15-7-3-1-4-8-15/h1,3-4,7-8,11-13,16,23H,2,5-6,9-10,14H2,(H,24,25)
InChIKeyWTJKYGPBZLLKSS-UHFFFAOYSA-N
XLogP5.16
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.43
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyloxy-4-phenylmethoxy-1H-indole-2-carboxylic acid?
The IUPAC name of 6-cyclohexyloxy-4-phenylmethoxy-1H-indole-2-carboxylic acid (CID 175367557) is 6-cyclohexyloxy-4-phenylmethoxy-1H-indole-2-carboxylic acid.
What is the SMILES notation for 6-cyclohexyloxy-4-phenylmethoxy-1H-indole-2-carboxylic acid?
The canonical SMILES for 6-cyclohexyloxy-4-phenylmethoxy-1H-indole-2-carboxylic acid is O=C(O)c1cc2c(OCc3ccccc3)cc(OC3CCCCC3)cc2[nH]1.
What is the InChIKey of 6-cyclohexyloxy-4-phenylmethoxy-1H-indole-2-carboxylic acid?
The InChIKey is WTJKYGPBZLLKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c24-22(25)20-13-18-19(23-20)11-17(27-16-9-5-2-6-10-16)12-21(18)26-14-15-7-3-1-4-8-15/h1,3-4,7-8,11-13,16,23H,2,5-6,9-10,14H2,(H,24,25).
What are the key properties of 6-cyclohexyloxy-4-phenylmethoxy-1H-indole-2-carboxylic acid?
6-cyclohexyloxy-4-phenylmethoxy-1H-indole-2-carboxylic acid has a molecular weight of 365.43 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyloxy-4-phenylmethoxy-1H-indole-2-carboxylic acid is sourced from PubChem (CID 175367557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).