ethyl 6-(3-methyl-2-pyridin-3-ylindol-1-yl)hexanoate

C22H26N2O2 — CID 13362119

IUPACethyl 6-(3-methyl-2-pyridin-3-ylindol-1-yl)hexanoate
SMILESCCOC(=O)CCCCCn1c(-c2cccnc2)c(C)c2ccccc21
InChIInChI=1S/C22H26N2O2/c1-3-26-21(25)13-5-4-8-15-24-20-12-7-6-11-19(20)17(2)22(24)18-10-9-14-23-16-18/h6-7,9-12,14,16H,3-5,8,13,15H2,1-2H3
InChIKeyCQRUTKCAKTVPCN-UHFFFAOYSA-N
MW350.46 g/mol
LogP5.14
Rot. Bonds8

About ethyl 6-(3-methyl-2-pyridin-3-ylindol-1-yl)hexanoate

ethyl 6-(3-methyl-2-pyridin-3-ylindol-1-yl)hexanoate (PubChem CID 13362119) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is ethyl 6-(3-methyl-2-pyridin-3-ylindol-1-yl)hexanoate.

Molecular Properties

Compound Nameethyl 6-(3-methyl-2-pyridin-3-ylindol-1-yl)hexanoate
PubChem CID13362119
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Nameethyl 6-(3-methyl-2-pyridin-3-ylindol-1-yl)hexanoate
SMILESCCOC(=O)CCCCCn1c(-c2cccnc2)c(C)c2ccccc21
InChIInChI=1S/C22H26N2O2/c1-3-26-21(25)13-5-4-8-15-24-20-12-7-6-11-19(20)17(2)22(24)18-10-9-14-23-16-18/h6-7,9-12,14,16H,3-5,8,13,15H2,1-2H3
InChIKeyCQRUTKCAKTVPCN-UHFFFAOYSA-N
XLogP5.14
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-methyl-2-pyridin-3-ylindol-1-yl)hexanoate?
The IUPAC name of ethyl 6-(3-methyl-2-pyridin-3-ylindol-1-yl)hexanoate (CID 13362119) is ethyl 6-(3-methyl-2-pyridin-3-ylindol-1-yl)hexanoate.
What is the SMILES notation for ethyl 6-(3-methyl-2-pyridin-3-ylindol-1-yl)hexanoate?
The canonical SMILES for ethyl 6-(3-methyl-2-pyridin-3-ylindol-1-yl)hexanoate is CCOC(=O)CCCCCn1c(-c2cccnc2)c(C)c2ccccc21.
What is the InChIKey of ethyl 6-(3-methyl-2-pyridin-3-ylindol-1-yl)hexanoate?
The InChIKey is CQRUTKCAKTVPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-3-26-21(25)13-5-4-8-15-24-20-12-7-6-11-19(20)17(2)22(24)18-10-9-14-23-16-18/h6-7,9-12,14,16H,3-5,8,13,15H2,1-2H3.
What are the key properties of ethyl 6-(3-methyl-2-pyridin-3-ylindol-1-yl)hexanoate?
ethyl 6-(3-methyl-2-pyridin-3-ylindol-1-yl)hexanoate has a molecular weight of 350.46 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-methyl-2-pyridin-3-ylindol-1-yl)hexanoate is sourced from PubChem (CID 13362119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).