2-(1-adamantyl)-5-propan-2-yl-1H-indole-3-carbaldehyde

C22H27NO — CID 3613818

IUPAC2-(1-adamantyl)-5-propan-2-yl-1H-indole-3-carbaldehyde
SMILESCC(C)c1ccc2[nH]c(C34CC5CC(CC(C5)C3)C4)c(C=O)c2c1
InChIInChI=1S/C22H27NO/c1-13(2)17-3-4-20-18(8-17)19(12-24)21(23-20)22-9-14-5-15(10-22)7-16(6-14)11-22/h3-4,8,12-16,23H,5-7,9-11H2,1-2H3
InChIKeyQFDMQZXIVNMFHB-UHFFFAOYSA-N
MW321.46 g/mol
LogP5.57
Rot. Bonds3

About 2-(1-adamantyl)-5-propan-2-yl-1H-indole-3-carbaldehyde

2-(1-adamantyl)-5-propan-2-yl-1H-indole-3-carbaldehyde (PubChem CID 3613818) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is 2-(1-adamantyl)-5-propan-2-yl-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name2-(1-adamantyl)-5-propan-2-yl-1H-indole-3-carbaldehyde
PubChem CID3613818
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name2-(1-adamantyl)-5-propan-2-yl-1H-indole-3-carbaldehyde
SMILESCC(C)c1ccc2[nH]c(C34CC5CC(CC(C5)C3)C4)c(C=O)c2c1
InChIInChI=1S/C22H27NO/c1-13(2)17-3-4-20-18(8-17)19(12-24)21(23-20)22-9-14-5-15(10-22)7-16(6-14)11-22/h3-4,8,12-16,23H,5-7,9-11H2,1-2H3
InChIKeyQFDMQZXIVNMFHB-UHFFFAOYSA-N
XLogP5.57
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.46
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-5-propan-2-yl-1H-indole-3-carbaldehyde?
The IUPAC name of 2-(1-adamantyl)-5-propan-2-yl-1H-indole-3-carbaldehyde (CID 3613818) is 2-(1-adamantyl)-5-propan-2-yl-1H-indole-3-carbaldehyde.
What is the SMILES notation for 2-(1-adamantyl)-5-propan-2-yl-1H-indole-3-carbaldehyde?
The canonical SMILES for 2-(1-adamantyl)-5-propan-2-yl-1H-indole-3-carbaldehyde is CC(C)c1ccc2[nH]c(C34CC5CC(CC(C5)C3)C4)c(C=O)c2c1.
What is the InChIKey of 2-(1-adamantyl)-5-propan-2-yl-1H-indole-3-carbaldehyde?
The InChIKey is QFDMQZXIVNMFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO/c1-13(2)17-3-4-20-18(8-17)19(12-24)21(23-20)22-9-14-5-15(10-22)7-16(6-14)11-22/h3-4,8,12-16,23H,5-7,9-11H2,1-2H3.
What are the key properties of 2-(1-adamantyl)-5-propan-2-yl-1H-indole-3-carbaldehyde?
2-(1-adamantyl)-5-propan-2-yl-1H-indole-3-carbaldehyde has a molecular weight of 321.46 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-5-propan-2-yl-1H-indole-3-carbaldehyde is sourced from PubChem (CID 3613818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).