phenyl 4-(1H-indol-3-yl)butanoate

C18H17NO2 — CID 19879909

IUPACphenyl 4-(1H-indol-3-yl)butanoate
SMILESO=C(CCCc1c[nH]c2ccccc12)Oc1ccccc1
InChIInChI=1S/C18H17NO2/c20-18(21-15-8-2-1-3-9-15)12-6-7-14-13-19-17-11-5-4-10-16(14)17/h1-5,8-11,13,19H,6-7,12H2
InChIKeyWUTNWRFXQFLANS-UHFFFAOYSA-N
MW279.34 g/mol
LogP4.10
Rot. Bonds5

About phenyl 4-(1H-indol-3-yl)butanoate

phenyl 4-(1H-indol-3-yl)butanoate (PubChem CID 19879909) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is phenyl 4-(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Namephenyl 4-(1H-indol-3-yl)butanoate
PubChem CID19879909
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Namephenyl 4-(1H-indol-3-yl)butanoate
SMILESO=C(CCCc1c[nH]c2ccccc12)Oc1ccccc1
InChIInChI=1S/C18H17NO2/c20-18(21-15-8-2-1-3-9-15)12-6-7-14-13-19-17-11-5-4-10-16(14)17/h1-5,8-11,13,19H,6-7,12H2
InChIKeyWUTNWRFXQFLANS-UHFFFAOYSA-N
XLogP4.10
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-(1H-indol-3-yl)butanoate?
The IUPAC name of phenyl 4-(1H-indol-3-yl)butanoate (CID 19879909) is phenyl 4-(1H-indol-3-yl)butanoate.
What is the SMILES notation for phenyl 4-(1H-indol-3-yl)butanoate?
The canonical SMILES for phenyl 4-(1H-indol-3-yl)butanoate is O=C(CCCc1c[nH]c2ccccc12)Oc1ccccc1.
What is the InChIKey of phenyl 4-(1H-indol-3-yl)butanoate?
The InChIKey is WUTNWRFXQFLANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c20-18(21-15-8-2-1-3-9-15)12-6-7-14-13-19-17-11-5-4-10-16(14)17/h1-5,8-11,13,19H,6-7,12H2.
What are the key properties of phenyl 4-(1H-indol-3-yl)butanoate?
phenyl 4-(1H-indol-3-yl)butanoate has a molecular weight of 279.34 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(1H-indol-3-yl)butanoate is sourced from PubChem (CID 19879909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).