1,3-dicyclopentyl-5-(2-methoxyethoxymethyl)-2-phenylindole

C28H35NO2 — CID 175541374

IUPAC1,3-dicyclopentyl-5-(2-methoxyethoxymethyl)-2-phenylindole
SMILESCOCCOCc1ccc2c(c1)c(C1CCCC1)c(-c1ccccc1)n2C1CCCC1
InChIInChI=1S/C28H35NO2/c1-30-17-18-31-20-21-15-16-26-25(19-21)27(22-9-5-6-10-22)28(23-11-3-2-4-12-23)29(26)24-13-7-8-14-24/h2-4,11-12,15-16,19,22,24H,5-10,13-14,17-18,20H2,1H3
InChIKeyZFDNWLVITTYFBR-UHFFFAOYSA-N
MW417.59 g/mol
LogP7.24
Rot. Bonds8

About 1,3-dicyclopentyl-5-(2-methoxyethoxymethyl)-2-phenylindole

1,3-dicyclopentyl-5-(2-methoxyethoxymethyl)-2-phenylindole (PubChem CID 175541374) has the molecular formula C28H35NO2 and a molecular weight of 417.59 g/mol. Its IUPAC name is 1,3-dicyclopentyl-5-(2-methoxyethoxymethyl)-2-phenylindole.

Molecular Properties

Compound Name1,3-dicyclopentyl-5-(2-methoxyethoxymethyl)-2-phenylindole
PubChem CID175541374
Molecular FormulaC28H35NO2
Molecular Weight417.59 g/mol
Exact Mass417.27
IUPAC Name1,3-dicyclopentyl-5-(2-methoxyethoxymethyl)-2-phenylindole
SMILESCOCCOCc1ccc2c(c1)c(C1CCCC1)c(-c1ccccc1)n2C1CCCC1
InChIInChI=1S/C28H35NO2/c1-30-17-18-31-20-21-15-16-26-25(19-21)27(22-9-5-6-10-22)28(23-11-3-2-4-12-23)29(26)24-13-7-8-14-24/h2-4,11-12,15-16,19,22,24H,5-10,13-14,17-18,20H2,1H3
InChIKeyZFDNWLVITTYFBR-UHFFFAOYSA-N
XLogP7.24
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclopentyl-5-(2-methoxyethoxymethyl)-2-phenylindole?
The IUPAC name of 1,3-dicyclopentyl-5-(2-methoxyethoxymethyl)-2-phenylindole (CID 175541374) is 1,3-dicyclopentyl-5-(2-methoxyethoxymethyl)-2-phenylindole.
What is the SMILES notation for 1,3-dicyclopentyl-5-(2-methoxyethoxymethyl)-2-phenylindole?
The canonical SMILES for 1,3-dicyclopentyl-5-(2-methoxyethoxymethyl)-2-phenylindole is COCCOCc1ccc2c(c1)c(C1CCCC1)c(-c1ccccc1)n2C1CCCC1.
What is the InChIKey of 1,3-dicyclopentyl-5-(2-methoxyethoxymethyl)-2-phenylindole?
The InChIKey is ZFDNWLVITTYFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO2/c1-30-17-18-31-20-21-15-16-26-25(19-21)27(22-9-5-6-10-22)28(23-11-3-2-4-12-23)29(26)24-13-7-8-14-24/h2-4,11-12,15-16,19,22,24H,5-10,13-14,17-18,20H2,1H3.
What are the key properties of 1,3-dicyclopentyl-5-(2-methoxyethoxymethyl)-2-phenylindole?
1,3-dicyclopentyl-5-(2-methoxyethoxymethyl)-2-phenylindole has a molecular weight of 417.59 g/mol, XLogP of 7.24, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclopentyl-5-(2-methoxyethoxymethyl)-2-phenylindole is sourced from PubChem (CID 175541374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).