5-[(2R,4aR)-7-(5-formyl-1H-pyrrol-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-1H-pyrrole-2-carbaldehyde

C20H20N2O2 — CID 92844023

IUPAC5-[(2R,4aR)-7-(5-formyl-1H-pyrrol-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1ccc(C2=CC3=C[C@H](c4ccc(C=O)[nH]4)CC[C@@H]3CC2)[nH]1
InChIInChI=1S/C20H20N2O2/c23-11-17-5-7-19(21-17)14-3-1-13-2-4-15(10-16(13)9-14)20-8-6-18(12-24)22-20/h5-14,21-22H,1-4H2/t13-,14-/m1/s1
InChIKeyGLYNAPMHXIUNBZ-ZIAGYGMSSA-N
MW320.39 g/mol
LogP4.27
Rot. Bonds4

About 5-[(2R,4aR)-7-(5-formyl-1H-pyrrol-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-1H-pyrrole-2-carbaldehyde

5-[(2R,4aR)-7-(5-formyl-1H-pyrrol-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-1H-pyrrole-2-carbaldehyde (PubChem CID 92844023) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 5-[(2R,4aR)-7-(5-formyl-1H-pyrrol-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-[(2R,4aR)-7-(5-formyl-1H-pyrrol-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-1H-pyrrole-2-carbaldehyde
PubChem CID92844023
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name5-[(2R,4aR)-7-(5-formyl-1H-pyrrol-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1ccc(C2=CC3=C[C@H](c4ccc(C=O)[nH]4)CC[C@@H]3CC2)[nH]1
InChIInChI=1S/C20H20N2O2/c23-11-17-5-7-19(21-17)14-3-1-13-2-4-15(10-16(13)9-14)20-8-6-18(12-24)22-20/h5-14,21-22H,1-4H2/t13-,14-/m1/s1
InChIKeyGLYNAPMHXIUNBZ-ZIAGYGMSSA-N
XLogP4.27
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4aR)-7-(5-formyl-1H-pyrrol-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-[(2R,4aR)-7-(5-formyl-1H-pyrrol-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-1H-pyrrole-2-carbaldehyde (CID 92844023) is 5-[(2R,4aR)-7-(5-formyl-1H-pyrrol-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-[(2R,4aR)-7-(5-formyl-1H-pyrrol-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-[(2R,4aR)-7-(5-formyl-1H-pyrrol-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-1H-pyrrole-2-carbaldehyde is O=Cc1ccc(C2=CC3=C[C@H](c4ccc(C=O)[nH]4)CC[C@@H]3CC2)[nH]1.
What is the InChIKey of 5-[(2R,4aR)-7-(5-formyl-1H-pyrrol-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-1H-pyrrole-2-carbaldehyde?
The InChIKey is GLYNAPMHXIUNBZ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H20N2O2/c23-11-17-5-7-19(21-17)14-3-1-13-2-4-15(10-16(13)9-14)20-8-6-18(12-24)22-20/h5-14,21-22H,1-4H2/t13-,14-/m1/s1.
What are the key properties of 5-[(2R,4aR)-7-(5-formyl-1H-pyrrol-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-1H-pyrrole-2-carbaldehyde?
5-[(2R,4aR)-7-(5-formyl-1H-pyrrol-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-1H-pyrrole-2-carbaldehyde has a molecular weight of 320.39 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4aR)-7-(5-formyl-1H-pyrrol-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 92844023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).