1-(1-ethylindol-2-yl)-2-methyl-4-phenylbut-3-yn-1-ol

C21H21NO — CID 135073037

IUPAC1-(1-ethylindol-2-yl)-2-methyl-4-phenylbut-3-yn-1-ol
SMILESCCn1c(C(O)C(C)C#Cc2ccccc2)cc2ccccc21
InChIInChI=1S/C21H21NO/c1-3-22-19-12-8-7-11-18(19)15-20(22)21(23)16(2)13-14-17-9-5-4-6-10-17/h4-12,15-16,21,23H,3H2,1-2H3
InChIKeyLJWCXVKITDENSG-UHFFFAOYSA-N
MW303.41 g/mol
LogP4.38
Rot. Bonds3

About 1-(1-ethylindol-2-yl)-2-methyl-4-phenylbut-3-yn-1-ol

1-(1-ethylindol-2-yl)-2-methyl-4-phenylbut-3-yn-1-ol (PubChem CID 135073037) has the molecular formula C21H21NO and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-(1-ethylindol-2-yl)-2-methyl-4-phenylbut-3-yn-1-ol.

Molecular Properties

Compound Name1-(1-ethylindol-2-yl)-2-methyl-4-phenylbut-3-yn-1-ol
PubChem CID135073037
Molecular FormulaC21H21NO
Molecular Weight303.41 g/mol
Exact Mass303.16
IUPAC Name1-(1-ethylindol-2-yl)-2-methyl-4-phenylbut-3-yn-1-ol
SMILESCCn1c(C(O)C(C)C#Cc2ccccc2)cc2ccccc21
InChIInChI=1S/C21H21NO/c1-3-22-19-12-8-7-11-18(19)15-20(22)21(23)16(2)13-14-17-9-5-4-6-10-17/h4-12,15-16,21,23H,3H2,1-2H3
InChIKeyLJWCXVKITDENSG-UHFFFAOYSA-N
XLogP4.38
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 54.38
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 1-(1-ethylindol-2-yl)-2-methyl-4-phenylbut-3-yn-1-ol?
The IUPAC name of 1-(1-ethylindol-2-yl)-2-methyl-4-phenylbut-3-yn-1-ol (CID 135073037) is 1-(1-ethylindol-2-yl)-2-methyl-4-phenylbut-3-yn-1-ol.
What is the SMILES notation for 1-(1-ethylindol-2-yl)-2-methyl-4-phenylbut-3-yn-1-ol?
The canonical SMILES for 1-(1-ethylindol-2-yl)-2-methyl-4-phenylbut-3-yn-1-ol is CCn1c(C(O)C(C)C#Cc2ccccc2)cc2ccccc21.
What is the InChIKey of 1-(1-ethylindol-2-yl)-2-methyl-4-phenylbut-3-yn-1-ol?
The InChIKey is LJWCXVKITDENSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO/c1-3-22-19-12-8-7-11-18(19)15-20(22)21(23)16(2)13-14-17-9-5-4-6-10-17/h4-12,15-16,21,23H,3H2,1-2H3.
What are the key properties of 1-(1-ethylindol-2-yl)-2-methyl-4-phenylbut-3-yn-1-ol?
1-(1-ethylindol-2-yl)-2-methyl-4-phenylbut-3-yn-1-ol has a molecular weight of 303.41 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylindol-2-yl)-2-methyl-4-phenylbut-3-yn-1-ol is sourced from PubChem (CID 135073037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).