methyl 3-[1-methyl-6-(pentylcarbamoyloxy)indol-3-yl]propanoate

C19H26N2O4 — CID 140669701

IUPACmethyl 3-[1-methyl-6-(pentylcarbamoyloxy)indol-3-yl]propanoate
SMILESCCCCCNC(=O)Oc1ccc2c(CCC(=O)OC)cn(C)c2c1
InChIInChI=1S/C19H26N2O4/c1-4-5-6-11-20-19(23)25-15-8-9-16-14(7-10-18(22)24-3)13-21(2)17(16)12-15/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,20,23)
InChIKeyQKEPBKLKVQCYOK-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.56
Rot. Bonds8

About methyl 3-[1-methyl-6-(pentylcarbamoyloxy)indol-3-yl]propanoate

methyl 3-[1-methyl-6-(pentylcarbamoyloxy)indol-3-yl]propanoate (PubChem CID 140669701) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is methyl 3-[1-methyl-6-(pentylcarbamoyloxy)indol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-methyl-6-(pentylcarbamoyloxy)indol-3-yl]propanoate
PubChem CID140669701
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Namemethyl 3-[1-methyl-6-(pentylcarbamoyloxy)indol-3-yl]propanoate
SMILESCCCCCNC(=O)Oc1ccc2c(CCC(=O)OC)cn(C)c2c1
InChIInChI=1S/C19H26N2O4/c1-4-5-6-11-20-19(23)25-15-8-9-16-14(7-10-18(22)24-3)13-21(2)17(16)12-15/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,20,23)
InChIKeyQKEPBKLKVQCYOK-UHFFFAOYSA-N
XLogP3.56
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[1-methyl-6-(pentylcarbamoyloxy)indol-3-yl]propanoate?
The IUPAC name of methyl 3-[1-methyl-6-(pentylcarbamoyloxy)indol-3-yl]propanoate (CID 140669701) is methyl 3-[1-methyl-6-(pentylcarbamoyloxy)indol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[1-methyl-6-(pentylcarbamoyloxy)indol-3-yl]propanoate?
The canonical SMILES for methyl 3-[1-methyl-6-(pentylcarbamoyloxy)indol-3-yl]propanoate is CCCCCNC(=O)Oc1ccc2c(CCC(=O)OC)cn(C)c2c1.
What is the InChIKey of methyl 3-[1-methyl-6-(pentylcarbamoyloxy)indol-3-yl]propanoate?
The InChIKey is QKEPBKLKVQCYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-4-5-6-11-20-19(23)25-15-8-9-16-14(7-10-18(22)24-3)13-21(2)17(16)12-15/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,20,23).
What are the key properties of methyl 3-[1-methyl-6-(pentylcarbamoyloxy)indol-3-yl]propanoate?
methyl 3-[1-methyl-6-(pentylcarbamoyloxy)indol-3-yl]propanoate has a molecular weight of 346.43 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-methyl-6-(pentylcarbamoyloxy)indol-3-yl]propanoate is sourced from PubChem (CID 140669701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).