1-[4-[4-(5-methylsulfanyloxyindol-1-yl)butyl]phenoxy]cyclopentane-1-carboxylic acid

C25H29NO4S — CID 143039527

IUPAC1-[4-[4-(5-methylsulfanyloxyindol-1-yl)butyl]phenoxy]cyclopentane-1-carboxylic acid
SMILESCSOc1ccc2c(ccn2CCCCc2ccc(OC3(C(=O)O)CCCC3)cc2)c1
InChIInChI=1S/C25H29NO4S/c1-31-30-22-11-12-23-20(18-22)13-17-26(23)16-5-2-6-19-7-9-21(10-8-19)29-25(24(27)28)14-3-4-15-25/h7-13,17-18H,2-6,14-16H2,1H3,(H,27,28)
InChIKeyOFCQWDYWAFUYOE-UHFFFAOYSA-N
MW439.58 g/mol
LogP6.10
Rot. Bonds10

About 1-[4-[4-(5-methylsulfanyloxyindol-1-yl)butyl]phenoxy]cyclopentane-1-carboxylic acid

1-[4-[4-(5-methylsulfanyloxyindol-1-yl)butyl]phenoxy]cyclopentane-1-carboxylic acid (PubChem CID 143039527) has the molecular formula C25H29NO4S and a molecular weight of 439.58 g/mol. Its IUPAC name is 1-[4-[4-(5-methylsulfanyloxyindol-1-yl)butyl]phenoxy]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-(5-methylsulfanyloxyindol-1-yl)butyl]phenoxy]cyclopentane-1-carboxylic acid
PubChem CID143039527
Molecular FormulaC25H29NO4S
Molecular Weight439.58 g/mol
Exact Mass439.18
IUPAC Name1-[4-[4-(5-methylsulfanyloxyindol-1-yl)butyl]phenoxy]cyclopentane-1-carboxylic acid
SMILESCSOc1ccc2c(ccn2CCCCc2ccc(OC3(C(=O)O)CCCC3)cc2)c1
InChIInChI=1S/C25H29NO4S/c1-31-30-22-11-12-23-20(18-22)13-17-26(23)16-5-2-6-19-7-9-21(10-8-19)29-25(24(27)28)14-3-4-15-25/h7-13,17-18H,2-6,14-16H2,1H3,(H,27,28)
InChIKeyOFCQWDYWAFUYOE-UHFFFAOYSA-N
XLogP6.10
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(5-methylsulfanyloxyindol-1-yl)butyl]phenoxy]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-(5-methylsulfanyloxyindol-1-yl)butyl]phenoxy]cyclopentane-1-carboxylic acid (CID 143039527) is 1-[4-[4-(5-methylsulfanyloxyindol-1-yl)butyl]phenoxy]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-(5-methylsulfanyloxyindol-1-yl)butyl]phenoxy]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-(5-methylsulfanyloxyindol-1-yl)butyl]phenoxy]cyclopentane-1-carboxylic acid is CSOc1ccc2c(ccn2CCCCc2ccc(OC3(C(=O)O)CCCC3)cc2)c1.
What is the InChIKey of 1-[4-[4-(5-methylsulfanyloxyindol-1-yl)butyl]phenoxy]cyclopentane-1-carboxylic acid?
The InChIKey is OFCQWDYWAFUYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4S/c1-31-30-22-11-12-23-20(18-22)13-17-26(23)16-5-2-6-19-7-9-21(10-8-19)29-25(24(27)28)14-3-4-15-25/h7-13,17-18H,2-6,14-16H2,1H3,(H,27,28).
What are the key properties of 1-[4-[4-(5-methylsulfanyloxyindol-1-yl)butyl]phenoxy]cyclopentane-1-carboxylic acid?
1-[4-[4-(5-methylsulfanyloxyindol-1-yl)butyl]phenoxy]cyclopentane-1-carboxylic acid has a molecular weight of 439.58 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(5-methylsulfanyloxyindol-1-yl)butyl]phenoxy]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 143039527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).