N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C18H23FN2OS — CID 119274625

IUPACN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(NC1CCSc2ccc(F)cc21)C1CC2CCCCC2N1
InChIInChI=1S/C18H23FN2OS/c19-12-5-6-17-13(10-12)15(7-8-23-17)21-18(22)16-9-11-3-1-2-4-14(11)20-16/h5-6,10-11,14-16,20H,1-4,7-9H2,(H,21,22)
InChIKeyKLAULHDBALGAPY-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.40
Rot. Bonds2

About N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 119274625) has the molecular formula C18H23FN2OS and a molecular weight of 334.46 g/mol. Its IUPAC name is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID119274625
Molecular FormulaC18H23FN2OS
Molecular Weight334.46 g/mol
Exact Mass334.15
IUPAC NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(NC1CCSc2ccc(F)cc21)C1CC2CCCCC2N1
InChIInChI=1S/C18H23FN2OS/c19-12-5-6-17-13(10-12)15(7-8-23-17)21-18(22)16-9-11-3-1-2-4-14(11)20-16/h5-6,10-11,14-16,20H,1-4,7-9H2,(H,21,22)
InChIKeyKLAULHDBALGAPY-UHFFFAOYSA-N
XLogP3.40
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 119274625) is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is O=C(NC1CCSc2ccc(F)cc21)C1CC2CCCCC2N1.
What is the InChIKey of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is KLAULHDBALGAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2OS/c19-12-5-6-17-13(10-12)15(7-8-23-17)21-18(22)16-9-11-3-1-2-4-14(11)20-16/h5-6,10-11,14-16,20H,1-4,7-9H2,(H,21,22).
What are the key properties of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 334.46 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119274625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).