1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-methylindole-3-carbaldehyde

C17H22N2O2 — CID 6502483

IUPAC1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-methylindole-3-carbaldehyde
SMILESCc1c(C=O)c2ccccc2n1CC(O)CN1CCCC1
InChIInChI=1S/C17H22N2O2/c1-13-16(12-20)15-6-2-3-7-17(15)19(13)11-14(21)10-18-8-4-5-9-18/h2-3,6-7,12,14,21H,4-5,8-11H2,1H3
InChIKeyKNEOPJDARDFYJH-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.22
Rot. Bonds5

About 1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-methylindole-3-carbaldehyde

1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-methylindole-3-carbaldehyde (PubChem CID 6502483) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-methylindole-3-carbaldehyde.

Molecular Properties

Compound Name1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-methylindole-3-carbaldehyde
PubChem CID6502483
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-methylindole-3-carbaldehyde
SMILESCc1c(C=O)c2ccccc2n1CC(O)CN1CCCC1
InChIInChI=1S/C17H22N2O2/c1-13-16(12-20)15-6-2-3-7-17(15)19(13)11-14(21)10-18-8-4-5-9-18/h2-3,6-7,12,14,21H,4-5,8-11H2,1H3
InChIKeyKNEOPJDARDFYJH-UHFFFAOYSA-N
XLogP2.22
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-methylindole-3-carbaldehyde?
The IUPAC name of 1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-methylindole-3-carbaldehyde (CID 6502483) is 1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-methylindole-3-carbaldehyde.
What is the SMILES notation for 1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-methylindole-3-carbaldehyde?
The canonical SMILES for 1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-methylindole-3-carbaldehyde is Cc1c(C=O)c2ccccc2n1CC(O)CN1CCCC1.
What is the InChIKey of 1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-methylindole-3-carbaldehyde?
The InChIKey is KNEOPJDARDFYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-13-16(12-20)15-6-2-3-7-17(15)19(13)11-14(21)10-18-8-4-5-9-18/h2-3,6-7,12,14,21H,4-5,8-11H2,1H3.
What are the key properties of 1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-methylindole-3-carbaldehyde?
1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-methylindole-3-carbaldehyde has a molecular weight of 286.38 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-methylindole-3-carbaldehyde is sourced from PubChem (CID 6502483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).