3-[3-(methoxymethoxy)prop-1-ynyl]-1-(methoxymethyl)indole-2-carbaldehyde

C16H17NO4 — CID 102007160

IUPAC3-[3-(methoxymethoxy)prop-1-ynyl]-1-(methoxymethyl)indole-2-carbaldehyde
SMILESCOCOCC#Cc1c(C=O)n(COC)c2ccccc12
InChIInChI=1S/C16H17NO4/c1-19-11-17-15-8-4-3-6-13(15)14(16(17)10-18)7-5-9-21-12-20-2/h3-4,6,8,10H,9,11-12H2,1-2H3
InChIKeyIJICYQBRRHVODI-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.03
Rot. Bonds6

About 3-[3-(methoxymethoxy)prop-1-ynyl]-1-(methoxymethyl)indole-2-carbaldehyde

3-[3-(methoxymethoxy)prop-1-ynyl]-1-(methoxymethyl)indole-2-carbaldehyde (PubChem CID 102007160) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-[3-(methoxymethoxy)prop-1-ynyl]-1-(methoxymethyl)indole-2-carbaldehyde.

Molecular Properties

Compound Name3-[3-(methoxymethoxy)prop-1-ynyl]-1-(methoxymethyl)indole-2-carbaldehyde
PubChem CID102007160
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name3-[3-(methoxymethoxy)prop-1-ynyl]-1-(methoxymethyl)indole-2-carbaldehyde
SMILESCOCOCC#Cc1c(C=O)n(COC)c2ccccc12
InChIInChI=1S/C16H17NO4/c1-19-11-17-15-8-4-3-6-13(15)14(16(17)10-18)7-5-9-21-12-20-2/h3-4,6,8,10H,9,11-12H2,1-2H3
InChIKeyIJICYQBRRHVODI-UHFFFAOYSA-N
XLogP2.03
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 3-[3-(methoxymethoxy)prop-1-ynyl]-1-(methoxymethyl)indole-2-carbaldehyde?
The IUPAC name of 3-[3-(methoxymethoxy)prop-1-ynyl]-1-(methoxymethyl)indole-2-carbaldehyde (CID 102007160) is 3-[3-(methoxymethoxy)prop-1-ynyl]-1-(methoxymethyl)indole-2-carbaldehyde.
What is the SMILES notation for 3-[3-(methoxymethoxy)prop-1-ynyl]-1-(methoxymethyl)indole-2-carbaldehyde?
The canonical SMILES for 3-[3-(methoxymethoxy)prop-1-ynyl]-1-(methoxymethyl)indole-2-carbaldehyde is COCOCC#Cc1c(C=O)n(COC)c2ccccc12.
What is the InChIKey of 3-[3-(methoxymethoxy)prop-1-ynyl]-1-(methoxymethyl)indole-2-carbaldehyde?
The InChIKey is IJICYQBRRHVODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-19-11-17-15-8-4-3-6-13(15)14(16(17)10-18)7-5-9-21-12-20-2/h3-4,6,8,10H,9,11-12H2,1-2H3.
What are the key properties of 3-[3-(methoxymethoxy)prop-1-ynyl]-1-(methoxymethyl)indole-2-carbaldehyde?
3-[3-(methoxymethoxy)prop-1-ynyl]-1-(methoxymethyl)indole-2-carbaldehyde has a molecular weight of 287.32 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methoxymethoxy)prop-1-ynyl]-1-(methoxymethyl)indole-2-carbaldehyde is sourced from PubChem (CID 102007160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).