1-(1-benzyl-5-bromoindol-2-yl)-2-ethyl-4-phenylbut-3-yn-1-ol

C27H24BrNO — CID 71519441

IUPAC1-(1-benzyl-5-bromoindol-2-yl)-2-ethyl-4-phenylbut-3-yn-1-ol
SMILESCCC(C#Cc1ccccc1)C(O)c1cc2cc(Br)ccc2n1Cc1ccccc1
InChIInChI=1S/C27H24BrNO/c1-2-22(14-13-20-9-5-3-6-10-20)27(30)26-18-23-17-24(28)15-16-25(23)29(26)19-21-11-7-4-8-12-21/h3-12,15-18,22,27,30H,2,19H2,1H3
InChIKeyRGOIHQFWARABMA-UHFFFAOYSA-N
MW458.40 g/mol
LogP6.56
Rot. Bonds5

About 1-(1-benzyl-5-bromoindol-2-yl)-2-ethyl-4-phenylbut-3-yn-1-ol

1-(1-benzyl-5-bromoindol-2-yl)-2-ethyl-4-phenylbut-3-yn-1-ol (PubChem CID 71519441) has the molecular formula C27H24BrNO and a molecular weight of 458.40 g/mol. Its IUPAC name is 1-(1-benzyl-5-bromoindol-2-yl)-2-ethyl-4-phenylbut-3-yn-1-ol.

Molecular Properties

Compound Name1-(1-benzyl-5-bromoindol-2-yl)-2-ethyl-4-phenylbut-3-yn-1-ol
PubChem CID71519441
Molecular FormulaC27H24BrNO
Molecular Weight458.40 g/mol
Exact Mass457.10
IUPAC Name1-(1-benzyl-5-bromoindol-2-yl)-2-ethyl-4-phenylbut-3-yn-1-ol
SMILESCCC(C#Cc1ccccc1)C(O)c1cc2cc(Br)ccc2n1Cc1ccccc1
InChIInChI=1S/C27H24BrNO/c1-2-22(14-13-20-9-5-3-6-10-20)27(30)26-18-23-17-24(28)15-16-25(23)29(26)19-21-11-7-4-8-12-21/h3-12,15-18,22,27,30H,2,19H2,1H3
InChIKeyRGOIHQFWARABMA-UHFFFAOYSA-N
XLogP6.56
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.40
LogP ≤ 56.56
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-benzyl-5-bromoindol-2-yl)-2-ethyl-4-phenylbut-3-yn-1-ol?
The IUPAC name of 1-(1-benzyl-5-bromoindol-2-yl)-2-ethyl-4-phenylbut-3-yn-1-ol (CID 71519441) is 1-(1-benzyl-5-bromoindol-2-yl)-2-ethyl-4-phenylbut-3-yn-1-ol.
What is the SMILES notation for 1-(1-benzyl-5-bromoindol-2-yl)-2-ethyl-4-phenylbut-3-yn-1-ol?
The canonical SMILES for 1-(1-benzyl-5-bromoindol-2-yl)-2-ethyl-4-phenylbut-3-yn-1-ol is CCC(C#Cc1ccccc1)C(O)c1cc2cc(Br)ccc2n1Cc1ccccc1.
What is the InChIKey of 1-(1-benzyl-5-bromoindol-2-yl)-2-ethyl-4-phenylbut-3-yn-1-ol?
The InChIKey is RGOIHQFWARABMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrNO/c1-2-22(14-13-20-9-5-3-6-10-20)27(30)26-18-23-17-24(28)15-16-25(23)29(26)19-21-11-7-4-8-12-21/h3-12,15-18,22,27,30H,2,19H2,1H3.
What are the key properties of 1-(1-benzyl-5-bromoindol-2-yl)-2-ethyl-4-phenylbut-3-yn-1-ol?
1-(1-benzyl-5-bromoindol-2-yl)-2-ethyl-4-phenylbut-3-yn-1-ol has a molecular weight of 458.40 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-5-bromoindol-2-yl)-2-ethyl-4-phenylbut-3-yn-1-ol is sourced from PubChem (CID 71519441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).