(5-methyl-2-propan-2-ylphenyl) 4-(2-pyridin-2-yl-1H-indol-3-yl)butanoate

C27H28N2O2 — CID 18827583

IUPAC(5-methyl-2-propan-2-ylphenyl) 4-(2-pyridin-2-yl-1H-indol-3-yl)butanoate
SMILESCc1ccc(C(C)C)c(OC(=O)CCCc2c(-c3ccccn3)[nH]c3ccccc23)c1
InChIInChI=1S/C27H28N2O2/c1-18(2)20-15-14-19(3)17-25(20)31-26(30)13-8-10-22-21-9-4-5-11-23(21)29-27(22)24-12-6-7-16-28-24/h4-7,9,11-12,14-18,29H,8,10,13H2,1-3H3
InChIKeyCJQMSDSRNPICJM-UHFFFAOYSA-N
MW412.53 g/mol
LogP6.59
Rot. Bonds7

About (5-methyl-2-propan-2-ylphenyl) 4-(2-pyridin-2-yl-1H-indol-3-yl)butanoate

(5-methyl-2-propan-2-ylphenyl) 4-(2-pyridin-2-yl-1H-indol-3-yl)butanoate (PubChem CID 18827583) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) 4-(2-pyridin-2-yl-1H-indol-3-yl)butanoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylphenyl) 4-(2-pyridin-2-yl-1H-indol-3-yl)butanoate
PubChem CID18827583
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name(5-methyl-2-propan-2-ylphenyl) 4-(2-pyridin-2-yl-1H-indol-3-yl)butanoate
SMILESCc1ccc(C(C)C)c(OC(=O)CCCc2c(-c3ccccn3)[nH]c3ccccc23)c1
InChIInChI=1S/C27H28N2O2/c1-18(2)20-15-14-19(3)17-25(20)31-26(30)13-8-10-22-21-9-4-5-11-23(21)29-27(22)24-12-6-7-16-28-24/h4-7,9,11-12,14-18,29H,8,10,13H2,1-3H3
InChIKeyCJQMSDSRNPICJM-UHFFFAOYSA-N
XLogP6.59
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylphenyl) 4-(2-pyridin-2-yl-1H-indol-3-yl)butanoate?
The IUPAC name of (5-methyl-2-propan-2-ylphenyl) 4-(2-pyridin-2-yl-1H-indol-3-yl)butanoate (CID 18827583) is (5-methyl-2-propan-2-ylphenyl) 4-(2-pyridin-2-yl-1H-indol-3-yl)butanoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) 4-(2-pyridin-2-yl-1H-indol-3-yl)butanoate?
The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) 4-(2-pyridin-2-yl-1H-indol-3-yl)butanoate is Cc1ccc(C(C)C)c(OC(=O)CCCc2c(-c3ccccn3)[nH]c3ccccc23)c1.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) 4-(2-pyridin-2-yl-1H-indol-3-yl)butanoate?
The InChIKey is CJQMSDSRNPICJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-18(2)20-15-14-19(3)17-25(20)31-26(30)13-8-10-22-21-9-4-5-11-23(21)29-27(22)24-12-6-7-16-28-24/h4-7,9,11-12,14-18,29H,8,10,13H2,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylphenyl) 4-(2-pyridin-2-yl-1H-indol-3-yl)butanoate?
(5-methyl-2-propan-2-ylphenyl) 4-(2-pyridin-2-yl-1H-indol-3-yl)butanoate has a molecular weight of 412.53 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylphenyl) 4-(2-pyridin-2-yl-1H-indol-3-yl)butanoate is sourced from PubChem (CID 18827583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).