1-adamantyl-(1-pentylindol-3-yl)methanone

C24H31NO — CID 57404070

IUPAC1-adamantyl-(1-pentylindol-3-yl)methanone
SMILESCCCCCn1cc(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIInChI=1S/C24H31NO/c1-2-3-6-9-25-16-21(20-7-4-5-8-22(20)25)23(26)24-13-17-10-18(14-24)12-19(11-17)15-24/h4-5,7-8,16-19H,2-3,6,9-15H2,1H3
InChIKeySHWDYCMMUPPWQM-UHFFFAOYSA-N
MW349.52 g/mol
LogP6.23
Rot. Bonds6

About 1-adamantyl-(1-pentylindol-3-yl)methanone

1-adamantyl-(1-pentylindol-3-yl)methanone (PubChem CID 57404070) has the molecular formula C24H31NO and a molecular weight of 349.52 g/mol. Its IUPAC name is 1-adamantyl-(1-pentylindol-3-yl)methanone.

Molecular Properties

Compound Name1-adamantyl-(1-pentylindol-3-yl)methanone
PubChem CID57404070
Molecular FormulaC24H31NO
Molecular Weight349.52 g/mol
Exact Mass349.24
IUPAC Name1-adamantyl-(1-pentylindol-3-yl)methanone
SMILESCCCCCn1cc(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIInChI=1S/C24H31NO/c1-2-3-6-9-25-16-21(20-7-4-5-8-22(20)25)23(26)24-13-17-10-18(14-24)12-19(11-17)15-24/h4-5,7-8,16-19H,2-3,6,9-15H2,1H3
InChIKeySHWDYCMMUPPWQM-UHFFFAOYSA-N
XLogP6.23
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-(1-pentylindol-3-yl)methanone?
The IUPAC name of 1-adamantyl-(1-pentylindol-3-yl)methanone (CID 57404070) is 1-adamantyl-(1-pentylindol-3-yl)methanone.
What is the SMILES notation for 1-adamantyl-(1-pentylindol-3-yl)methanone?
The canonical SMILES for 1-adamantyl-(1-pentylindol-3-yl)methanone is CCCCCn1cc(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21.
What is the InChIKey of 1-adamantyl-(1-pentylindol-3-yl)methanone?
The InChIKey is SHWDYCMMUPPWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO/c1-2-3-6-9-25-16-21(20-7-4-5-8-22(20)25)23(26)24-13-17-10-18(14-24)12-19(11-17)15-24/h4-5,7-8,16-19H,2-3,6,9-15H2,1H3.
What are the key properties of 1-adamantyl-(1-pentylindol-3-yl)methanone?
1-adamantyl-(1-pentylindol-3-yl)methanone has a molecular weight of 349.52 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-(1-pentylindol-3-yl)methanone is sourced from PubChem (CID 57404070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).