6-(2-adamantyl)-2,3,4,9-tetrahydrocarbazol-1-one

C22H25NO — CID 2829068

IUPAC6-(2-adamantyl)-2,3,4,9-tetrahydrocarbazol-1-one
SMILESO=C1CCCc2c1[nH]c1ccc(C3C4CC5CC(C4)CC3C5)cc21
InChIInChI=1S/C22H25NO/c24-20-3-1-2-17-18-11-14(4-5-19(18)23-22(17)20)21-15-7-12-6-13(9-15)10-16(21)8-12/h4-5,11-13,15-16,21,23H,1-3,6-10H2
InChIKeyPNORDHHJMSFAMW-UHFFFAOYSA-N
MW319.45 g/mol
LogP5.23
Rot. Bonds1

About 6-(2-adamantyl)-2,3,4,9-tetrahydrocarbazol-1-one

6-(2-adamantyl)-2,3,4,9-tetrahydrocarbazol-1-one (PubChem CID 2829068) has the molecular formula C22H25NO and a molecular weight of 319.45 g/mol. Its IUPAC name is 6-(2-adamantyl)-2,3,4,9-tetrahydrocarbazol-1-one.

Molecular Properties

Compound Name6-(2-adamantyl)-2,3,4,9-tetrahydrocarbazol-1-one
PubChem CID2829068
Molecular FormulaC22H25NO
Molecular Weight319.45 g/mol
Exact Mass319.19
IUPAC Name6-(2-adamantyl)-2,3,4,9-tetrahydrocarbazol-1-one
SMILESO=C1CCCc2c1[nH]c1ccc(C3C4CC5CC(C4)CC3C5)cc21
InChIInChI=1S/C22H25NO/c24-20-3-1-2-17-18-11-14(4-5-19(18)23-22(17)20)21-15-7-12-6-13(9-15)10-16(21)8-12/h4-5,11-13,15-16,21,23H,1-3,6-10H2
InChIKeyPNORDHHJMSFAMW-UHFFFAOYSA-N
XLogP5.23
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.45
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-adamantyl)-2,3,4,9-tetrahydrocarbazol-1-one?
The IUPAC name of 6-(2-adamantyl)-2,3,4,9-tetrahydrocarbazol-1-one (CID 2829068) is 6-(2-adamantyl)-2,3,4,9-tetrahydrocarbazol-1-one.
What is the SMILES notation for 6-(2-adamantyl)-2,3,4,9-tetrahydrocarbazol-1-one?
The canonical SMILES for 6-(2-adamantyl)-2,3,4,9-tetrahydrocarbazol-1-one is O=C1CCCc2c1[nH]c1ccc(C3C4CC5CC(C4)CC3C5)cc21.
What is the InChIKey of 6-(2-adamantyl)-2,3,4,9-tetrahydrocarbazol-1-one?
The InChIKey is PNORDHHJMSFAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO/c24-20-3-1-2-17-18-11-14(4-5-19(18)23-22(17)20)21-15-7-12-6-13(9-15)10-16(21)8-12/h4-5,11-13,15-16,21,23H,1-3,6-10H2.
What are the key properties of 6-(2-adamantyl)-2,3,4,9-tetrahydrocarbazol-1-one?
6-(2-adamantyl)-2,3,4,9-tetrahydrocarbazol-1-one has a molecular weight of 319.45 g/mol, XLogP of 5.23, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-adamantyl)-2,3,4,9-tetrahydrocarbazol-1-one is sourced from PubChem (CID 2829068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).