9-(2-(18F)fluoroethyl)-N,N-dihexyl-1,2,3,4-tetrahydrocarbazole-4-carboxamide

C27H41FN2O — CID 57397041

IUPAC9-(2-(18F)fluoroethyl)-N,N-dihexyl-1,2,3,4-tetrahydrocarbazole-4-carboxamide
SMILESCCCCCCN(CCCCCC)C(=O)C1CCCc2c1c1ccccc1n2CC[18F]
InChIInChI=1S/C27H41FN2O/c1-3-5-7-11-19-29(20-12-8-6-4-2)27(31)23-15-13-17-25-26(23)22-14-9-10-16-24(22)30(25)21-18-28/h9-10,14,16,23H,3-8,11-13,15,17-21H2,1-2H3/i28-1
InChIKeyIEPBDJLCCQHAQX-GLOFJIOZSA-N
MW427.64 g/mol
LogP7.02
Rot. Bonds13

About 9-(2-(18F)fluoroethyl)-N,N-dihexyl-1,2,3,4-tetrahydrocarbazole-4-carboxamide

9-(2-(18F)fluoroethyl)-N,N-dihexyl-1,2,3,4-tetrahydrocarbazole-4-carboxamide (PubChem CID 57397041) has the molecular formula C27H41FN2O and a molecular weight of 427.64 g/mol. Its IUPAC name is 9-(2-(18F)fluoroethyl)-N,N-dihexyl-1,2,3,4-tetrahydrocarbazole-4-carboxamide.

Molecular Properties

Compound Name9-(2-(18F)fluoroethyl)-N,N-dihexyl-1,2,3,4-tetrahydrocarbazole-4-carboxamide
PubChem CID57397041
Molecular FormulaC27H41FN2O
Molecular Weight427.64 g/mol
Exact Mass427.32
IUPAC Name9-(2-(18F)fluoroethyl)-N,N-dihexyl-1,2,3,4-tetrahydrocarbazole-4-carboxamide
SMILESCCCCCCN(CCCCCC)C(=O)C1CCCc2c1c1ccccc1n2CC[18F]
InChIInChI=1S/C27H41FN2O/c1-3-5-7-11-19-29(20-12-8-6-4-2)27(31)23-15-13-17-25-26(23)22-14-9-10-16-24(22)30(25)21-18-28/h9-10,14,16,23H,3-8,11-13,15,17-21H2,1-2H3/i28-1
InChIKeyIEPBDJLCCQHAQX-GLOFJIOZSA-N
XLogP7.02
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.64
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(2-(18F)fluoroethyl)-N,N-dihexyl-1,2,3,4-tetrahydrocarbazole-4-carboxamide?
The IUPAC name of 9-(2-(18F)fluoroethyl)-N,N-dihexyl-1,2,3,4-tetrahydrocarbazole-4-carboxamide (CID 57397041) is 9-(2-(18F)fluoroethyl)-N,N-dihexyl-1,2,3,4-tetrahydrocarbazole-4-carboxamide.
What is the SMILES notation for 9-(2-(18F)fluoroethyl)-N,N-dihexyl-1,2,3,4-tetrahydrocarbazole-4-carboxamide?
The canonical SMILES for 9-(2-(18F)fluoroethyl)-N,N-dihexyl-1,2,3,4-tetrahydrocarbazole-4-carboxamide is CCCCCCN(CCCCCC)C(=O)C1CCCc2c1c1ccccc1n2CC[18F].
What is the InChIKey of 9-(2-(18F)fluoroethyl)-N,N-dihexyl-1,2,3,4-tetrahydrocarbazole-4-carboxamide?
The InChIKey is IEPBDJLCCQHAQX-GLOFJIOZSA-N. The full InChI is InChI=1S/C27H41FN2O/c1-3-5-7-11-19-29(20-12-8-6-4-2)27(31)23-15-13-17-25-26(23)22-14-9-10-16-24(22)30(25)21-18-28/h9-10,14,16,23H,3-8,11-13,15,17-21H2,1-2H3/i28-1.
What are the key properties of 9-(2-(18F)fluoroethyl)-N,N-dihexyl-1,2,3,4-tetrahydrocarbazole-4-carboxamide?
9-(2-(18F)fluoroethyl)-N,N-dihexyl-1,2,3,4-tetrahydrocarbazole-4-carboxamide has a molecular weight of 427.64 g/mol, XLogP of 7.02, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-(18F)fluoroethyl)-N,N-dihexyl-1,2,3,4-tetrahydrocarbazole-4-carboxamide is sourced from PubChem (CID 57397041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).