methoxymethyl 1-pent-4-ynylindole-3-carboxylate

C16H17NO3 — CID 89047455

IUPACmethoxymethyl 1-pent-4-ynylindole-3-carboxylate
SMILESC#CCCCn1cc(C(=O)OCOC)c2ccccc21
InChIInChI=1S/C16H17NO3/c1-3-4-7-10-17-11-14(16(18)20-12-19-2)13-8-5-6-9-15(13)17/h1,5-6,8-9,11H,4,7,10,12H2,2H3
InChIKeyYQMMXFUSWNOCNO-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.82
Rot. Bonds6

About methoxymethyl 1-pent-4-ynylindole-3-carboxylate

methoxymethyl 1-pent-4-ynylindole-3-carboxylate (PubChem CID 89047455) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methoxymethyl 1-pent-4-ynylindole-3-carboxylate.

Molecular Properties

Compound Namemethoxymethyl 1-pent-4-ynylindole-3-carboxylate
PubChem CID89047455
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethoxymethyl 1-pent-4-ynylindole-3-carboxylate
SMILESC#CCCCn1cc(C(=O)OCOC)c2ccccc21
InChIInChI=1S/C16H17NO3/c1-3-4-7-10-17-11-14(16(18)20-12-19-2)13-8-5-6-9-15(13)17/h1,5-6,8-9,11H,4,7,10,12H2,2H3
InChIKeyYQMMXFUSWNOCNO-UHFFFAOYSA-N
XLogP2.82
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(3-amino-3-methylbutyl)indole-3-carboxylate
CID 58875117
ethyl 1-hexyl-4-sulfanylidenequinoline-3-carboxylate
CID 129111778
2-(3-methoxycarbonylindol-1-yl)acetic acid
CID 4962452
2-(1-but-3-ynylindol-3-yl)acetic acid
CID 63655086
2-(1-dodecylindol-3-yl)-2-oxoacetamide
CID 174644392
2-(1,3-dioxoisoindol-2-yl)ethyl 1-ethylindole-3-carboxylate
CID 46640718
methyl 2-oxo-2-[1-(3-propoxypropyl)indol-3-yl]acetate
CID 143393503
methyl 1-(2-ethoxy-2-oxoethyl)indole-3-carboxylate
CID 654649
methyl 1-oxo-2-pent-4-ynyl-2,6-naphthyridine-4-carboxylate
CID 167927596
1-[1-[4-[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]butyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 53248812
1-(2-hydroxyethyl)indole-3-carboxamide
CID 172792494
ethyl 3-methyl-1-pent-4-ynylpyrrole-2-carboxylate
CID 105421735

Frequently Asked Questions

What is the IUPAC name of methoxymethyl 1-pent-4-ynylindole-3-carboxylate?
The IUPAC name of methoxymethyl 1-pent-4-ynylindole-3-carboxylate (CID 89047455) is methoxymethyl 1-pent-4-ynylindole-3-carboxylate.
What is the SMILES notation for methoxymethyl 1-pent-4-ynylindole-3-carboxylate?
The canonical SMILES for methoxymethyl 1-pent-4-ynylindole-3-carboxylate is C#CCCCn1cc(C(=O)OCOC)c2ccccc21.
What is the InChIKey of methoxymethyl 1-pent-4-ynylindole-3-carboxylate?
The InChIKey is YQMMXFUSWNOCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-3-4-7-10-17-11-14(16(18)20-12-19-2)13-8-5-6-9-15(13)17/h1,5-6,8-9,11H,4,7,10,12H2,2H3.
What are the key properties of methoxymethyl 1-pent-4-ynylindole-3-carboxylate?
methoxymethyl 1-pent-4-ynylindole-3-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl 1-pent-4-ynylindole-3-carboxylate is sourced from PubChem (CID 89047455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).