5-(4-methoxyphenyl)-5a,6,7,8,9,10,11,11a-octahydrocycloocta[b]indole-2-carbaldehyde

C22H25NO2 — CID 58454838

IUPAC5-(4-methoxyphenyl)-5a,6,7,8,9,10,11,11a-octahydrocycloocta[b]indole-2-carbaldehyde
SMILESCOc1ccc(N2c3ccc(C=O)cc3C3CCCCCCC32)cc1
InChIInChI=1S/C22H25NO2/c1-25-18-11-9-17(10-12-18)23-21-7-5-3-2-4-6-19(21)20-14-16(15-24)8-13-22(20)23/h8-15,19,21H,2-7H2,1H3
InChIKeyPSSXGQOZRWKJCC-UHFFFAOYSA-N
MW335.45 g/mol
LogP5.47
Rot. Bonds3

About 5-(4-methoxyphenyl)-5a,6,7,8,9,10,11,11a-octahydrocycloocta[b]indole-2-carbaldehyde

5-(4-methoxyphenyl)-5a,6,7,8,9,10,11,11a-octahydrocycloocta[b]indole-2-carbaldehyde (PubChem CID 58454838) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-5a,6,7,8,9,10,11,11a-octahydrocycloocta[b]indole-2-carbaldehyde.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-5a,6,7,8,9,10,11,11a-octahydrocycloocta[b]indole-2-carbaldehyde
PubChem CID58454838
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name5-(4-methoxyphenyl)-5a,6,7,8,9,10,11,11a-octahydrocycloocta[b]indole-2-carbaldehyde
SMILESCOc1ccc(N2c3ccc(C=O)cc3C3CCCCCCC32)cc1
InChIInChI=1S/C22H25NO2/c1-25-18-11-9-17(10-12-18)23-21-7-5-3-2-4-6-19(21)20-14-16(15-24)8-13-22(20)23/h8-15,19,21H,2-7H2,1H3
InChIKeyPSSXGQOZRWKJCC-UHFFFAOYSA-N
XLogP5.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 55.47
H-Bond Donors ≤ 50
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 5-(4-methoxyphenyl)-5a,6,7,8,9,10,11,11a-octahydrocycloocta[b]indole-2-carbaldehyde?
The IUPAC name of 5-(4-methoxyphenyl)-5a,6,7,8,9,10,11,11a-octahydrocycloocta[b]indole-2-carbaldehyde (CID 58454838) is 5-(4-methoxyphenyl)-5a,6,7,8,9,10,11,11a-octahydrocycloocta[b]indole-2-carbaldehyde.
What is the SMILES notation for 5-(4-methoxyphenyl)-5a,6,7,8,9,10,11,11a-octahydrocycloocta[b]indole-2-carbaldehyde?
The canonical SMILES for 5-(4-methoxyphenyl)-5a,6,7,8,9,10,11,11a-octahydrocycloocta[b]indole-2-carbaldehyde is COc1ccc(N2c3ccc(C=O)cc3C3CCCCCCC32)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-5a,6,7,8,9,10,11,11a-octahydrocycloocta[b]indole-2-carbaldehyde?
The InChIKey is PSSXGQOZRWKJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-25-18-11-9-17(10-12-18)23-21-7-5-3-2-4-6-19(21)20-14-16(15-24)8-13-22(20)23/h8-15,19,21H,2-7H2,1H3.
What are the key properties of 5-(4-methoxyphenyl)-5a,6,7,8,9,10,11,11a-octahydrocycloocta[b]indole-2-carbaldehyde?
5-(4-methoxyphenyl)-5a,6,7,8,9,10,11,11a-octahydrocycloocta[b]indole-2-carbaldehyde has a molecular weight of 335.45 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-5a,6,7,8,9,10,11,11a-octahydrocycloocta[b]indole-2-carbaldehyde is sourced from PubChem (CID 58454838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).