6-(2-cyclopentylethynyl)-3,4-bis(phenylmethoxy)-1H-indole

C29H27NO2 — CID 151304700

IUPAC6-(2-cyclopentylethynyl)-3,4-bis(phenylmethoxy)-1H-indole
SMILESC(#CC1CCCC1)c1cc(OCc2ccccc2)c2c(OCc3ccccc3)c[nH]c2c1
InChIInChI=1S/C29H27NO2/c1-3-11-23(12-4-1)20-31-27-18-25(16-15-22-9-7-8-10-22)17-26-29(27)28(19-30-26)32-21-24-13-5-2-6-14-24/h1-6,11-14,17-19,22,30H,7-10,20-21H2
InChIKeyODDRWFLZYZZMQX-UHFFFAOYSA-N
MW421.54 g/mol
LogP6.87
Rot. Bonds6

About 6-(2-cyclopentylethynyl)-3,4-bis(phenylmethoxy)-1H-indole

6-(2-cyclopentylethynyl)-3,4-bis(phenylmethoxy)-1H-indole (PubChem CID 151304700) has the molecular formula C29H27NO2 and a molecular weight of 421.54 g/mol. Its IUPAC name is 6-(2-cyclopentylethynyl)-3,4-bis(phenylmethoxy)-1H-indole.

Molecular Properties

Compound Name6-(2-cyclopentylethynyl)-3,4-bis(phenylmethoxy)-1H-indole
PubChem CID151304700
Molecular FormulaC29H27NO2
Molecular Weight421.54 g/mol
Exact Mass421.20
IUPAC Name6-(2-cyclopentylethynyl)-3,4-bis(phenylmethoxy)-1H-indole
SMILESC(#CC1CCCC1)c1cc(OCc2ccccc2)c2c(OCc3ccccc3)c[nH]c2c1
InChIInChI=1S/C29H27NO2/c1-3-11-23(12-4-1)20-31-27-18-25(16-15-22-9-7-8-10-22)17-26-29(27)28(19-30-26)32-21-24-13-5-2-6-14-24/h1-6,11-14,17-19,22,30H,7-10,20-21H2
InChIKeyODDRWFLZYZZMQX-UHFFFAOYSA-N
XLogP6.87
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclopentylethynyl)-3,4-bis(phenylmethoxy)-1H-indole?
The IUPAC name of 6-(2-cyclopentylethynyl)-3,4-bis(phenylmethoxy)-1H-indole (CID 151304700) is 6-(2-cyclopentylethynyl)-3,4-bis(phenylmethoxy)-1H-indole.
What is the SMILES notation for 6-(2-cyclopentylethynyl)-3,4-bis(phenylmethoxy)-1H-indole?
The canonical SMILES for 6-(2-cyclopentylethynyl)-3,4-bis(phenylmethoxy)-1H-indole is C(#CC1CCCC1)c1cc(OCc2ccccc2)c2c(OCc3ccccc3)c[nH]c2c1.
What is the InChIKey of 6-(2-cyclopentylethynyl)-3,4-bis(phenylmethoxy)-1H-indole?
The InChIKey is ODDRWFLZYZZMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO2/c1-3-11-23(12-4-1)20-31-27-18-25(16-15-22-9-7-8-10-22)17-26-29(27)28(19-30-26)32-21-24-13-5-2-6-14-24/h1-6,11-14,17-19,22,30H,7-10,20-21H2.
What are the key properties of 6-(2-cyclopentylethynyl)-3,4-bis(phenylmethoxy)-1H-indole?
6-(2-cyclopentylethynyl)-3,4-bis(phenylmethoxy)-1H-indole has a molecular weight of 421.54 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclopentylethynyl)-3,4-bis(phenylmethoxy)-1H-indole is sourced from PubChem (CID 151304700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).