3-[1-ethyl-1-(2-hydroxyethyl)-6-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-8-yl]benzaldehyde

C25H29NO3 — CID 11429261

IUPAC3-[1-ethyl-1-(2-hydroxyethyl)-6-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-8-yl]benzaldehyde
SMILESCCC1(CCO)OCCc2c1[nH]c1c(-c3cccc(C=O)c3)cc(C(C)C)cc21
InChIInChI=1S/C25H29NO3/c1-4-25(9-10-27)24-20(8-11-29-25)22-14-19(16(2)3)13-21(23(22)26-24)18-7-5-6-17(12-18)15-28/h5-7,12-16,26-27H,4,8-11H2,1-3H3
InChIKeyOHOZDJHIIQDBNB-UHFFFAOYSA-N
MW391.51 g/mol
LogP5.33
Rot. Bonds6

About 3-[1-ethyl-1-(2-hydroxyethyl)-6-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-8-yl]benzaldehyde

3-[1-ethyl-1-(2-hydroxyethyl)-6-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-8-yl]benzaldehyde (PubChem CID 11429261) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is 3-[1-ethyl-1-(2-hydroxyethyl)-6-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-8-yl]benzaldehyde.

Molecular Properties

Compound Name3-[1-ethyl-1-(2-hydroxyethyl)-6-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-8-yl]benzaldehyde
PubChem CID11429261
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name3-[1-ethyl-1-(2-hydroxyethyl)-6-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-8-yl]benzaldehyde
SMILESCCC1(CCO)OCCc2c1[nH]c1c(-c3cccc(C=O)c3)cc(C(C)C)cc21
InChIInChI=1S/C25H29NO3/c1-4-25(9-10-27)24-20(8-11-29-25)22-14-19(16(2)3)13-21(23(22)26-24)18-7-5-6-17(12-18)15-28/h5-7,12-16,26-27H,4,8-11H2,1-3H3
InChIKeyOHOZDJHIIQDBNB-UHFFFAOYSA-N
XLogP5.33
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-1-(2-hydroxyethyl)-6-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-8-yl]benzaldehyde?
The IUPAC name of 3-[1-ethyl-1-(2-hydroxyethyl)-6-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-8-yl]benzaldehyde (CID 11429261) is 3-[1-ethyl-1-(2-hydroxyethyl)-6-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-8-yl]benzaldehyde.
What is the SMILES notation for 3-[1-ethyl-1-(2-hydroxyethyl)-6-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-8-yl]benzaldehyde?
The canonical SMILES for 3-[1-ethyl-1-(2-hydroxyethyl)-6-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-8-yl]benzaldehyde is CCC1(CCO)OCCc2c1[nH]c1c(-c3cccc(C=O)c3)cc(C(C)C)cc21.
What is the InChIKey of 3-[1-ethyl-1-(2-hydroxyethyl)-6-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-8-yl]benzaldehyde?
The InChIKey is OHOZDJHIIQDBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3/c1-4-25(9-10-27)24-20(8-11-29-25)22-14-19(16(2)3)13-21(23(22)26-24)18-7-5-6-17(12-18)15-28/h5-7,12-16,26-27H,4,8-11H2,1-3H3.
What are the key properties of 3-[1-ethyl-1-(2-hydroxyethyl)-6-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-8-yl]benzaldehyde?
3-[1-ethyl-1-(2-hydroxyethyl)-6-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-8-yl]benzaldehyde has a molecular weight of 391.51 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethyl-1-(2-hydroxyethyl)-6-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-8-yl]benzaldehyde is sourced from PubChem (CID 11429261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).