methyl 5-(6-chloro-2-hexylindol-1-yl)-3-methyl-5-oxopentanoate

C21H28ClNO3 — CID 66644020

IUPACmethyl 5-(6-chloro-2-hexylindol-1-yl)-3-methyl-5-oxopentanoate
SMILESCCCCCCc1cc2ccc(Cl)cc2n1C(=O)CC(C)CC(=O)OC
InChIInChI=1S/C21H28ClNO3/c1-4-5-6-7-8-18-13-16-9-10-17(22)14-19(16)23(18)20(24)11-15(2)12-21(25)26-3/h9-10,13-15H,4-8,11-12H2,1-3H3
InChIKeyYKSCXEUQKZMRRZ-UHFFFAOYSA-N
MW377.91 g/mol
LogP5.65
Rot. Bonds9

About methyl 5-(6-chloro-2-hexylindol-1-yl)-3-methyl-5-oxopentanoate

methyl 5-(6-chloro-2-hexylindol-1-yl)-3-methyl-5-oxopentanoate (PubChem CID 66644020) has the molecular formula C21H28ClNO3 and a molecular weight of 377.91 g/mol. Its IUPAC name is methyl 5-(6-chloro-2-hexylindol-1-yl)-3-methyl-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(6-chloro-2-hexylindol-1-yl)-3-methyl-5-oxopentanoate
PubChem CID66644020
Molecular FormulaC21H28ClNO3
Molecular Weight377.91 g/mol
Exact Mass377.18
IUPAC Namemethyl 5-(6-chloro-2-hexylindol-1-yl)-3-methyl-5-oxopentanoate
SMILESCCCCCCc1cc2ccc(Cl)cc2n1C(=O)CC(C)CC(=O)OC
InChIInChI=1S/C21H28ClNO3/c1-4-5-6-7-8-18-13-16-9-10-17(22)14-19(16)23(18)20(24)11-15(2)12-21(25)26-3/h9-10,13-15H,4-8,11-12H2,1-3H3
InChIKeyYKSCXEUQKZMRRZ-UHFFFAOYSA-N
XLogP5.65
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.91
LogP ≤ 55.65
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 methyl 5-(6-chloro-2-hexylindol-1-yl)-3-methyl-5-oxopentanoate?
The IUPAC name of methyl 5-(6-chloro-2-hexylindol-1-yl)-3-methyl-5-oxopentanoate (CID 66644020) is methyl 5-(6-chloro-2-hexylindol-1-yl)-3-methyl-5-oxopentanoate.
What is the SMILES notation for methyl 5-(6-chloro-2-hexylindol-1-yl)-3-methyl-5-oxopentanoate?
The canonical SMILES for methyl 5-(6-chloro-2-hexylindol-1-yl)-3-methyl-5-oxopentanoate is CCCCCCc1cc2ccc(Cl)cc2n1C(=O)CC(C)CC(=O)OC.
What is the InChIKey of methyl 5-(6-chloro-2-hexylindol-1-yl)-3-methyl-5-oxopentanoate?
The InChIKey is YKSCXEUQKZMRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO3/c1-4-5-6-7-8-18-13-16-9-10-17(22)14-19(16)23(18)20(24)11-15(2)12-21(25)26-3/h9-10,13-15H,4-8,11-12H2,1-3H3.
What are the key properties of methyl 5-(6-chloro-2-hexylindol-1-yl)-3-methyl-5-oxopentanoate?
methyl 5-(6-chloro-2-hexylindol-1-yl)-3-methyl-5-oxopentanoate has a molecular weight of 377.91 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(6-chloro-2-hexylindol-1-yl)-3-methyl-5-oxopentanoate is sourced from PubChem (CID 66644020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).