N-[2-[(3aS,6S)-5-fluoro-6-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl]ethyl]-N-ethylpropan-1-amine

C16H29FN2 — CID 174024826

IUPACN-[2-[(3aS,6S)-5-fluoro-6-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl]ethyl]-N-ethylpropan-1-amine
SMILESCCCN(CC)CCC1=CNC2C[C@H](C)C(F)C[C@@H]12
InChIInChI=1S/C16H29FN2/c1-4-7-19(5-2)8-6-13-11-18-16-9-12(3)15(17)10-14(13)16/h11-12,14-16,18H,4-10H2,1-3H3/t12-,14-,15?,16?/m0/s1
InChIKeyTUDCUQDBQIZARM-IQAUEXFUSA-N
MW268.42 g/mol
LogP3.35
Rot. Bonds6

About N-[2-[(3aS,6S)-5-fluoro-6-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl]ethyl]-N-ethylpropan-1-amine

N-[2-[(3aS,6S)-5-fluoro-6-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl]ethyl]-N-ethylpropan-1-amine (PubChem CID 174024826) has the molecular formula C16H29FN2 and a molecular weight of 268.42 g/mol. Its IUPAC name is N-[2-[(3aS,6S)-5-fluoro-6-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl]ethyl]-N-ethylpropan-1-amine.

Molecular Properties

Compound NameN-[2-[(3aS,6S)-5-fluoro-6-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl]ethyl]-N-ethylpropan-1-amine
PubChem CID174024826
Molecular FormulaC16H29FN2
Molecular Weight268.42 g/mol
Exact Mass268.23
IUPAC NameN-[2-[(3aS,6S)-5-fluoro-6-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl]ethyl]-N-ethylpropan-1-amine
SMILESCCCN(CC)CCC1=CNC2C[C@H](C)C(F)C[C@@H]12
InChIInChI=1S/C16H29FN2/c1-4-7-19(5-2)8-6-13-11-18-16-9-12(3)15(17)10-14(13)16/h11-12,14-16,18H,4-10H2,1-3H3/t12-,14-,15?,16?/m0/s1
InChIKeyTUDCUQDBQIZARM-IQAUEXFUSA-N
XLogP3.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aS,6S)-5-fluoro-6-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl]ethyl]-N-ethylpropan-1-amine?
The IUPAC name of N-[2-[(3aS,6S)-5-fluoro-6-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl]ethyl]-N-ethylpropan-1-amine (CID 174024826) is N-[2-[(3aS,6S)-5-fluoro-6-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl]ethyl]-N-ethylpropan-1-amine.
What is the SMILES notation for N-[2-[(3aS,6S)-5-fluoro-6-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl]ethyl]-N-ethylpropan-1-amine?
The canonical SMILES for N-[2-[(3aS,6S)-5-fluoro-6-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl]ethyl]-N-ethylpropan-1-amine is CCCN(CC)CCC1=CNC2C[C@H](C)C(F)C[C@@H]12.
What is the InChIKey of N-[2-[(3aS,6S)-5-fluoro-6-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl]ethyl]-N-ethylpropan-1-amine?
The InChIKey is TUDCUQDBQIZARM-IQAUEXFUSA-N. The full InChI is InChI=1S/C16H29FN2/c1-4-7-19(5-2)8-6-13-11-18-16-9-12(3)15(17)10-14(13)16/h11-12,14-16,18H,4-10H2,1-3H3/t12-,14-,15?,16?/m0/s1.
What are the key properties of N-[2-[(3aS,6S)-5-fluoro-6-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl]ethyl]-N-ethylpropan-1-amine?
N-[2-[(3aS,6S)-5-fluoro-6-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl]ethyl]-N-ethylpropan-1-amine has a molecular weight of 268.42 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3aS,6S)-5-fluoro-6-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl]ethyl]-N-ethylpropan-1-amine is sourced from PubChem (CID 174024826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).