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

C28H24N2O2 — CID 18832833

IUPACnaphthalen-1-yl 4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoate
SMILESCc1ccc2[nH]c(-c3ccccn3)c(CCCC(=O)Oc3cccc4ccccc34)c2c1
InChIInChI=1S/C28H24N2O2/c1-19-15-16-24-23(18-19)22(28(30-24)25-12-4-5-17-29-25)11-7-14-27(31)32-26-13-6-9-20-8-2-3-10-21(20)26/h2-6,8-10,12-13,15-18,30H,7,11,14H2,1H3
InChIKeyUOFDXDSVRUDTFM-UHFFFAOYSA-N
MW420.51 g/mol
LogP6.62
Rot. Bonds6

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

naphthalen-1-yl 4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoate (PubChem CID 18832833) has the molecular formula C28H24N2O2 and a molecular weight of 420.51 g/mol. Its IUPAC name is naphthalen-1-yl 4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoate.

Molecular Properties

Compound Namenaphthalen-1-yl 4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoate
PubChem CID18832833
Molecular FormulaC28H24N2O2
Molecular Weight420.51 g/mol
Exact Mass420.18
IUPAC Namenaphthalen-1-yl 4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoate
SMILESCc1ccc2[nH]c(-c3ccccn3)c(CCCC(=O)Oc3cccc4ccccc34)c2c1
InChIInChI=1S/C28H24N2O2/c1-19-15-16-24-23(18-19)22(28(30-24)25-12-4-5-17-29-25)11-7-14-27(31)32-26-13-6-9-20-8-2-3-10-21(20)26/h2-6,8-10,12-13,15-18,30H,7,11,14H2,1H3
InChIKeyUOFDXDSVRUDTFM-UHFFFAOYSA-N
XLogP6.62
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 56.62
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 naphthalen-1-yl 4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoate?
The IUPAC name of naphthalen-1-yl 4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoate (CID 18832833) is naphthalen-1-yl 4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoate.
What is the SMILES notation for naphthalen-1-yl 4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoate?
The canonical SMILES for naphthalen-1-yl 4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoate is Cc1ccc2[nH]c(-c3ccccn3)c(CCCC(=O)Oc3cccc4ccccc34)c2c1.
What is the InChIKey of naphthalen-1-yl 4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoate?
The InChIKey is UOFDXDSVRUDTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O2/c1-19-15-16-24-23(18-19)22(28(30-24)25-12-4-5-17-29-25)11-7-14-27(31)32-26-13-6-9-20-8-2-3-10-21(20)26/h2-6,8-10,12-13,15-18,30H,7,11,14H2,1H3.
What are the key properties of naphthalen-1-yl 4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoate?
naphthalen-1-yl 4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoate has a molecular weight of 420.51 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoate is sourced from PubChem (CID 18832833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).