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

C21H29NO3 — CID 66643978

IUPACmethyl 5-(2-hexylindol-1-yl)-3-methyl-5-oxopentanoate
SMILESCCCCCCc1cc2ccccc2n1C(=O)CC(C)CC(=O)OC
InChIInChI=1S/C21H29NO3/c1-4-5-6-7-11-18-15-17-10-8-9-12-19(17)22(18)20(23)13-16(2)14-21(24)25-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
InChIKeyJQHUCPRGRLUVOK-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.99
Rot. Bonds9

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

methyl 5-(2-hexylindol-1-yl)-3-methyl-5-oxopentanoate (PubChem CID 66643978) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is methyl 5-(2-hexylindol-1-yl)-3-methyl-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(2-hexylindol-1-yl)-3-methyl-5-oxopentanoate
PubChem CID66643978
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Namemethyl 5-(2-hexylindol-1-yl)-3-methyl-5-oxopentanoate
SMILESCCCCCCc1cc2ccccc2n1C(=O)CC(C)CC(=O)OC
InChIInChI=1S/C21H29NO3/c1-4-5-6-7-11-18-15-17-10-8-9-12-19(17)22(18)20(23)13-16(2)14-21(24)25-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
InChIKeyJQHUCPRGRLUVOK-UHFFFAOYSA-N
XLogP4.99
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.99
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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Related Compounds

methyl 5-(6-chloro-2-hexylindol-1-yl)-3-methyl-5-oxopentanoate
CID 66644020
1-(2-octylindol-1-yl)ethanone
CID 16726259
methyl 3-methylnonadecanoate
CID 71374081
ethane;methyl 3-(1-ethylindol-2-yl)propanoate
CID 91236893
methyl (3R)-3-methyl-5-oxoundecanoate
CID 13198418
methyl 3,5-dimethyldodecanoate
CID 56935975
methyl 5-(5-chloro-1-methyl-2-pentylindol-3-yl)-3-methyl-5-oxopentanoate
CID 134384450
1-nonyl-2-propylindole
CID 19869956
methyl 3,6-dimethyltetracosanoate
CID 568165
1-methyl-2-undecylquinolin-4-one
CID 5319811
methyl 2-(2-pentylpyrrol-1-yl)acetate
CID 71346530
methyl 3-phenylundecanoate
CID 608715

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-hexylindol-1-yl)-3-methyl-5-oxopentanoate?
The IUPAC name of methyl 5-(2-hexylindol-1-yl)-3-methyl-5-oxopentanoate (CID 66643978) is methyl 5-(2-hexylindol-1-yl)-3-methyl-5-oxopentanoate.
What is the SMILES notation for methyl 5-(2-hexylindol-1-yl)-3-methyl-5-oxopentanoate?
The canonical SMILES for methyl 5-(2-hexylindol-1-yl)-3-methyl-5-oxopentanoate is CCCCCCc1cc2ccccc2n1C(=O)CC(C)CC(=O)OC.
What is the InChIKey of methyl 5-(2-hexylindol-1-yl)-3-methyl-5-oxopentanoate?
The InChIKey is JQHUCPRGRLUVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-4-5-6-7-11-18-15-17-10-8-9-12-19(17)22(18)20(23)13-16(2)14-21(24)25-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3.
What are the key properties of methyl 5-(2-hexylindol-1-yl)-3-methyl-5-oxopentanoate?
methyl 5-(2-hexylindol-1-yl)-3-methyl-5-oxopentanoate has a molecular weight of 343.47 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-hexylindol-1-yl)-3-methyl-5-oxopentanoate is sourced from PubChem (CID 66643978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).