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

C27H23NO2 — CID 151503347

IUPAC6-(2-cyclopropylethynyl)-3,4-bis(phenylmethoxy)-1H-indole
SMILESC(#CC1CC1)c1cc(OCc2ccccc2)c2c(OCc3ccccc3)c[nH]c2c1
InChIInChI=1S/C27H23NO2/c1-3-7-21(8-4-1)18-29-25-16-23(14-13-20-11-12-20)15-24-27(25)26(17-28-24)30-19-22-9-5-2-6-10-22/h1-10,15-17,20,28H,11-12,18-19H2
InChIKeyPQWXZLKLNAAWEB-UHFFFAOYSA-N
MW393.49 g/mol
LogP6.09
Rot. Bonds6

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

6-(2-cyclopropylethynyl)-3,4-bis(phenylmethoxy)-1H-indole (PubChem CID 151503347) has the molecular formula C27H23NO2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 6-(2-cyclopropylethynyl)-3,4-bis(phenylmethoxy)-1H-indole.

Molecular Properties

Compound Name6-(2-cyclopropylethynyl)-3,4-bis(phenylmethoxy)-1H-indole
PubChem CID151503347
Molecular FormulaC27H23NO2
Molecular Weight393.49 g/mol
Exact Mass393.17
IUPAC Name6-(2-cyclopropylethynyl)-3,4-bis(phenylmethoxy)-1H-indole
SMILESC(#CC1CC1)c1cc(OCc2ccccc2)c2c(OCc3ccccc3)c[nH]c2c1
InChIInChI=1S/C27H23NO2/c1-3-7-21(8-4-1)18-29-25-16-23(14-13-20-11-12-20)15-24-27(25)26(17-28-24)30-19-22-9-5-2-6-10-22/h1-10,15-17,20,28H,11-12,18-19H2
InChIKeyPQWXZLKLNAAWEB-UHFFFAOYSA-N
XLogP6.09
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(2-cyclopentylethynyl)-3,4-bis(phenylmethoxy)-1H-indole
CID 151304700
6-[(3-chlorophenyl)methyl]-3,4-bis(phenylmethoxy)-1H-indole
CID 151852928
2-(6-methyl-4-phenylmethoxy-1H-indol-3-yl)-2-oxoacetyl chloride
CID 168946883
(4-ethynylcyclohexyl)oxymethylbenzene
CID 168926601
4-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane
CID 156877274
4-[2-(2-bromo-3-phenylmethoxyphenyl)ethynyl]oxane
CID 156878559
4-phenylmethoxy-1H-indole-3-carbonitrile
CID 12798006
2,5-bis(phenylmethoxy)-1H-pyridin-4-one
CID 54191068
2-(2-phenylmethoxyphenyl)azetidine
CID 130043680
3-cyclopropylprop-2-ynylbenzene
CID 121008116
1-(4-phenylmethoxy-1H-indol-3-yl)ethanone
CID 158905078
4-phenylmethoxy-3-piperidin-3-yl-1H-indole
CID 82212323

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclopropylethynyl)-3,4-bis(phenylmethoxy)-1H-indole?
The IUPAC name of 6-(2-cyclopropylethynyl)-3,4-bis(phenylmethoxy)-1H-indole (CID 151503347) is 6-(2-cyclopropylethynyl)-3,4-bis(phenylmethoxy)-1H-indole.
What is the SMILES notation for 6-(2-cyclopropylethynyl)-3,4-bis(phenylmethoxy)-1H-indole?
The canonical SMILES for 6-(2-cyclopropylethynyl)-3,4-bis(phenylmethoxy)-1H-indole is C(#CC1CC1)c1cc(OCc2ccccc2)c2c(OCc3ccccc3)c[nH]c2c1.
What is the InChIKey of 6-(2-cyclopropylethynyl)-3,4-bis(phenylmethoxy)-1H-indole?
The InChIKey is PQWXZLKLNAAWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO2/c1-3-7-21(8-4-1)18-29-25-16-23(14-13-20-11-12-20)15-24-27(25)26(17-28-24)30-19-22-9-5-2-6-10-22/h1-10,15-17,20,28H,11-12,18-19H2.
What are the key properties of 6-(2-cyclopropylethynyl)-3,4-bis(phenylmethoxy)-1H-indole?
6-(2-cyclopropylethynyl)-3,4-bis(phenylmethoxy)-1H-indole has a molecular weight of 393.49 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclopropylethynyl)-3,4-bis(phenylmethoxy)-1H-indole is sourced from PubChem (CID 151503347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).