1-methyl-2-(3-morpholin-4-ylprop-1-ynyl)indole-3-carbaldehyde

C17H18N2O2 — CID 13316100

IUPAC1-methyl-2-(3-morpholin-4-ylprop-1-ynyl)indole-3-carbaldehyde
SMILESCn1c(C#CCN2CCOCC2)c(C=O)c2ccccc21
InChIInChI=1S/C17H18N2O2/c1-18-16-6-3-2-5-14(16)15(13-20)17(18)7-4-8-19-9-11-21-12-10-19/h2-3,5-6,13H,8-12H2,1H3
InChIKeyJHXPEABVIPZFPN-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.67
Rot. Bonds2

About 1-methyl-2-(3-morpholin-4-ylprop-1-ynyl)indole-3-carbaldehyde

1-methyl-2-(3-morpholin-4-ylprop-1-ynyl)indole-3-carbaldehyde (PubChem CID 13316100) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-methyl-2-(3-morpholin-4-ylprop-1-ynyl)indole-3-carbaldehyde.

Molecular Properties

Compound Name1-methyl-2-(3-morpholin-4-ylprop-1-ynyl)indole-3-carbaldehyde
PubChem CID13316100
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name1-methyl-2-(3-morpholin-4-ylprop-1-ynyl)indole-3-carbaldehyde
SMILESCn1c(C#CCN2CCOCC2)c(C=O)c2ccccc21
InChIInChI=1S/C17H18N2O2/c1-18-16-6-3-2-5-14(16)15(13-20)17(18)7-4-8-19-9-11-21-12-10-19/h2-3,5-6,13H,8-12H2,1H3
InChIKeyJHXPEABVIPZFPN-UHFFFAOYSA-N
XLogP1.67
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3-morpholin-4-ylprop-1-ynyl)indole-3-carbaldehyde?
The IUPAC name of 1-methyl-2-(3-morpholin-4-ylprop-1-ynyl)indole-3-carbaldehyde (CID 13316100) is 1-methyl-2-(3-morpholin-4-ylprop-1-ynyl)indole-3-carbaldehyde.
What is the SMILES notation for 1-methyl-2-(3-morpholin-4-ylprop-1-ynyl)indole-3-carbaldehyde?
The canonical SMILES for 1-methyl-2-(3-morpholin-4-ylprop-1-ynyl)indole-3-carbaldehyde is Cn1c(C#CCN2CCOCC2)c(C=O)c2ccccc21.
What is the InChIKey of 1-methyl-2-(3-morpholin-4-ylprop-1-ynyl)indole-3-carbaldehyde?
The InChIKey is JHXPEABVIPZFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-18-16-6-3-2-5-14(16)15(13-20)17(18)7-4-8-19-9-11-21-12-10-19/h2-3,5-6,13H,8-12H2,1H3.
What are the key properties of 1-methyl-2-(3-morpholin-4-ylprop-1-ynyl)indole-3-carbaldehyde?
1-methyl-2-(3-morpholin-4-ylprop-1-ynyl)indole-3-carbaldehyde has a molecular weight of 282.34 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3-morpholin-4-ylprop-1-ynyl)indole-3-carbaldehyde is sourced from PubChem (CID 13316100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).