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

C27H22N2O2 — CID 18827560

IUPACnaphthalen-1-yl 4-(2-pyridin-2-yl-1H-indol-3-yl)butanoate
SMILESO=C(CCCc1c(-c2ccccn2)[nH]c2ccccc12)Oc1cccc2ccccc12
InChIInChI=1S/C27H22N2O2/c30-26(31-25-16-7-10-19-9-1-2-11-20(19)25)17-8-13-22-21-12-3-4-14-23(21)29-27(22)24-15-5-6-18-28-24/h1-7,9-12,14-16,18,29H,8,13,17H2
InChIKeyPTTOQTPEAJXQAF-UHFFFAOYSA-N
MW406.49 g/mol
LogP6.31
Rot. Bonds6

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

naphthalen-1-yl 4-(2-pyridin-2-yl-1H-indol-3-yl)butanoate (PubChem CID 18827560) has the molecular formula C27H22N2O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is naphthalen-1-yl 4-(2-pyridin-2-yl-1H-indol-3-yl)butanoate.

Molecular Properties

Compound Namenaphthalen-1-yl 4-(2-pyridin-2-yl-1H-indol-3-yl)butanoate
PubChem CID18827560
Molecular FormulaC27H22N2O2
Molecular Weight406.49 g/mol
Exact Mass406.17
IUPAC Namenaphthalen-1-yl 4-(2-pyridin-2-yl-1H-indol-3-yl)butanoate
SMILESO=C(CCCc1c(-c2ccccn2)[nH]c2ccccc12)Oc1cccc2ccccc12
InChIInChI=1S/C27H22N2O2/c30-26(31-25-16-7-10-19-9-1-2-11-20(19)25)17-8-13-22-21-12-3-4-14-23(21)29-27(22)24-15-5-6-18-28-24/h1-7,9-12,14-16,18,29H,8,13,17H2
InChIKeyPTTOQTPEAJXQAF-UHFFFAOYSA-N
XLogP6.31
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 56.31
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-(2-pyridin-2-yl-1H-indol-3-yl)butanoate?
The IUPAC name of naphthalen-1-yl 4-(2-pyridin-2-yl-1H-indol-3-yl)butanoate (CID 18827560) is naphthalen-1-yl 4-(2-pyridin-2-yl-1H-indol-3-yl)butanoate.
What is the SMILES notation for naphthalen-1-yl 4-(2-pyridin-2-yl-1H-indol-3-yl)butanoate?
The canonical SMILES for naphthalen-1-yl 4-(2-pyridin-2-yl-1H-indol-3-yl)butanoate is O=C(CCCc1c(-c2ccccn2)[nH]c2ccccc12)Oc1cccc2ccccc12.
What is the InChIKey of naphthalen-1-yl 4-(2-pyridin-2-yl-1H-indol-3-yl)butanoate?
The InChIKey is PTTOQTPEAJXQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O2/c30-26(31-25-16-7-10-19-9-1-2-11-20(19)25)17-8-13-22-21-12-3-4-14-23(21)29-27(22)24-15-5-6-18-28-24/h1-7,9-12,14-16,18,29H,8,13,17H2.
What are the key properties of naphthalen-1-yl 4-(2-pyridin-2-yl-1H-indol-3-yl)butanoate?
naphthalen-1-yl 4-(2-pyridin-2-yl-1H-indol-3-yl)butanoate has a molecular weight of 406.49 g/mol, XLogP of 6.31, 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-(2-pyridin-2-yl-1H-indol-3-yl)butanoate is sourced from PubChem (CID 18827560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).