1-(methoxymethyl)-2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)indole-3-carbaldehyde

C21H27NO2 — CID 70677568

IUPAC1-(methoxymethyl)-2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)indole-3-carbaldehyde
SMILESC=CC(C)(C)c1c(C=O)c2cc(CC=C(C)C)ccc2n1COC
InChIInChI=1S/C21H27NO2/c1-7-21(4,5)20-18(13-23)17-12-16(9-8-15(2)3)10-11-19(17)22(20)14-24-6/h7-8,10-13H,1,9,14H2,2-6H3
InChIKeyWFFXWYIEELFSMB-UHFFFAOYSA-N
MW325.45 g/mol
LogP5.03
Rot. Bonds7

About 1-(methoxymethyl)-2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)indole-3-carbaldehyde

1-(methoxymethyl)-2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)indole-3-carbaldehyde (PubChem CID 70677568) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 1-(methoxymethyl)-2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)indole-3-carbaldehyde.

Molecular Properties

Compound Name1-(methoxymethyl)-2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)indole-3-carbaldehyde
PubChem CID70677568
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name1-(methoxymethyl)-2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)indole-3-carbaldehyde
SMILESC=CC(C)(C)c1c(C=O)c2cc(CC=C(C)C)ccc2n1COC
InChIInChI=1S/C21H27NO2/c1-7-21(4,5)20-18(13-23)17-12-16(9-8-15(2)3)10-11-19(17)22(20)14-24-6/h7-8,10-13H,1,9,14H2,2-6H3
InChIKeyWFFXWYIEELFSMB-UHFFFAOYSA-N
XLogP5.03
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.45
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethyl)-2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)indole-3-carbaldehyde?
The IUPAC name of 1-(methoxymethyl)-2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)indole-3-carbaldehyde (CID 70677568) is 1-(methoxymethyl)-2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)indole-3-carbaldehyde.
What is the SMILES notation for 1-(methoxymethyl)-2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)indole-3-carbaldehyde?
The canonical SMILES for 1-(methoxymethyl)-2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)indole-3-carbaldehyde is C=CC(C)(C)c1c(C=O)c2cc(CC=C(C)C)ccc2n1COC.
What is the InChIKey of 1-(methoxymethyl)-2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)indole-3-carbaldehyde?
The InChIKey is WFFXWYIEELFSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-7-21(4,5)20-18(13-23)17-12-16(9-8-15(2)3)10-11-19(17)22(20)14-24-6/h7-8,10-13H,1,9,14H2,2-6H3.
What are the key properties of 1-(methoxymethyl)-2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)indole-3-carbaldehyde?
1-(methoxymethyl)-2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)indole-3-carbaldehyde has a molecular weight of 325.45 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethyl)-2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)indole-3-carbaldehyde is sourced from PubChem (CID 70677568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).