N,N-diethyl-11-(2-(18F)fluoroethyl)-4-methoxy-6H-thiochromeno[4,3-b]indole-6-carboxamide

C23H25FN2O2S — CID 71580386

IUPACN,N-diethyl-11-(2-(18F)fluoroethyl)-4-methoxy-6H-thiochromeno[4,3-b]indole-6-carboxamide
SMILESCCN(CC)C(=O)C1Sc2c(OC)cccc2-c2c1c1ccccc1n2CC[18F]
InChIInChI=1S/C23H25FN2O2S/c1-4-25(5-2)23(27)22-19-15-9-6-7-11-17(15)26(14-13-24)20(19)16-10-8-12-18(28-3)21(16)29-22/h6-12,22H,4-5,13-14H2,1-3H3/i24-1
InChIKeyOXJAIYUOGTVKNT-MIGPCILRSA-N
MW411.53 g/mol
LogP5.30
Rot. Bonds6

About N,N-diethyl-11-(2-(18F)fluoroethyl)-4-methoxy-6H-thiochromeno[4,3-b]indole-6-carboxamide

N,N-diethyl-11-(2-(18F)fluoroethyl)-4-methoxy-6H-thiochromeno[4,3-b]indole-6-carboxamide (PubChem CID 71580386) has the molecular formula C23H25FN2O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is N,N-diethyl-11-(2-(18F)fluoroethyl)-4-methoxy-6H-thiochromeno[4,3-b]indole-6-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-11-(2-(18F)fluoroethyl)-4-methoxy-6H-thiochromeno[4,3-b]indole-6-carboxamide
PubChem CID71580386
Molecular FormulaC23H25FN2O2S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN,N-diethyl-11-(2-(18F)fluoroethyl)-4-methoxy-6H-thiochromeno[4,3-b]indole-6-carboxamide
SMILESCCN(CC)C(=O)C1Sc2c(OC)cccc2-c2c1c1ccccc1n2CC[18F]
InChIInChI=1S/C23H25FN2O2S/c1-4-25(5-2)23(27)22-19-15-9-6-7-11-17(15)26(14-13-24)20(19)16-10-8-12-18(28-3)21(16)29-22/h6-12,22H,4-5,13-14H2,1-3H3/i24-1
InChIKeyOXJAIYUOGTVKNT-MIGPCILRSA-N
XLogP5.30
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-11-(2-(18F)fluoroethyl)-4-methoxy-6H-thiochromeno[4,3-b]indole-6-carboxamide?
The IUPAC name of N,N-diethyl-11-(2-(18F)fluoroethyl)-4-methoxy-6H-thiochromeno[4,3-b]indole-6-carboxamide (CID 71580386) is N,N-diethyl-11-(2-(18F)fluoroethyl)-4-methoxy-6H-thiochromeno[4,3-b]indole-6-carboxamide.
What is the SMILES notation for N,N-diethyl-11-(2-(18F)fluoroethyl)-4-methoxy-6H-thiochromeno[4,3-b]indole-6-carboxamide?
The canonical SMILES for N,N-diethyl-11-(2-(18F)fluoroethyl)-4-methoxy-6H-thiochromeno[4,3-b]indole-6-carboxamide is CCN(CC)C(=O)C1Sc2c(OC)cccc2-c2c1c1ccccc1n2CC[18F].
What is the InChIKey of N,N-diethyl-11-(2-(18F)fluoroethyl)-4-methoxy-6H-thiochromeno[4,3-b]indole-6-carboxamide?
The InChIKey is OXJAIYUOGTVKNT-MIGPCILRSA-N. The full InChI is InChI=1S/C23H25FN2O2S/c1-4-25(5-2)23(27)22-19-15-9-6-7-11-17(15)26(14-13-24)20(19)16-10-8-12-18(28-3)21(16)29-22/h6-12,22H,4-5,13-14H2,1-3H3/i24-1.
What are the key properties of N,N-diethyl-11-(2-(18F)fluoroethyl)-4-methoxy-6H-thiochromeno[4,3-b]indole-6-carboxamide?
N,N-diethyl-11-(2-(18F)fluoroethyl)-4-methoxy-6H-thiochromeno[4,3-b]indole-6-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-11-(2-(18F)fluoroethyl)-4-methoxy-6H-thiochromeno[4,3-b]indole-6-carboxamide is sourced from PubChem (CID 71580386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).