(7S,7aR)-7-fluoro-5-methyl-3-(1-methylpyrrolidin-3-yl)-3a,4,5,6,7,7a-hexahydro-1H-indole

C14H23FN2 — CID 167204204

IUPAC(7S,7aR)-7-fluoro-5-methyl-3-(1-methylpyrrolidin-3-yl)-3a,4,5,6,7,7a-hexahydro-1H-indole
SMILESCC1CC2C(C3CCN(C)C3)=CN[C@H]2[C@@H](F)C1
InChIInChI=1S/C14H23FN2/c1-9-5-11-12(10-3-4-17(2)8-10)7-16-14(11)13(15)6-9/h7,9-11,13-14,16H,3-6,8H2,1-2H3/t9?,10?,11?,13-,14+/m0/s1
InChIKeyWFSRIZGLRYNHGN-DGNRCJKDSA-N
MW238.35 g/mol
LogP2.18
Rot. Bonds1

About (7S,7aR)-7-fluoro-5-methyl-3-(1-methylpyrrolidin-3-yl)-3a,4,5,6,7,7a-hexahydro-1H-indole

(7S,7aR)-7-fluoro-5-methyl-3-(1-methylpyrrolidin-3-yl)-3a,4,5,6,7,7a-hexahydro-1H-indole (PubChem CID 167204204) has the molecular formula C14H23FN2 and a molecular weight of 238.35 g/mol. Its IUPAC name is (7S,7aR)-7-fluoro-5-methyl-3-(1-methylpyrrolidin-3-yl)-3a,4,5,6,7,7a-hexahydro-1H-indole.

Molecular Properties

Compound Name(7S,7aR)-7-fluoro-5-methyl-3-(1-methylpyrrolidin-3-yl)-3a,4,5,6,7,7a-hexahydro-1H-indole
PubChem CID167204204
Molecular FormulaC14H23FN2
Molecular Weight238.35 g/mol
Exact Mass238.18
IUPAC Name(7S,7aR)-7-fluoro-5-methyl-3-(1-methylpyrrolidin-3-yl)-3a,4,5,6,7,7a-hexahydro-1H-indole
SMILESCC1CC2C(C3CCN(C)C3)=CN[C@H]2[C@@H](F)C1
InChIInChI=1S/C14H23FN2/c1-9-5-11-12(10-3-4-17(2)8-10)7-16-14(11)13(15)6-9/h7,9-11,13-14,16H,3-6,8H2,1-2H3/t9?,10?,11?,13-,14+/m0/s1
InChIKeyWFSRIZGLRYNHGN-DGNRCJKDSA-N
XLogP2.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-2-(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-N-methylethanamine
CID 165001170
(7aR)-3-[(1-ethylpyrrolidin-2-yl)methyl]-7-fluoro-5-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole
CID 167204505
(3aS,7S)-7-fluoro-3-hexan-3-yl-3a,4,5,6,7,7a-hexahydro-1H-indole
CID 167205008
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
2-(6-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)ethanamine
CID 44181967
2-(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)ethanamine
CID 44228820
1,1,1-trifluoro-3-(7-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)propan-2-amine
CID 162603822
N-[[4-(pyrrolidin-1-ylmethyl)cyclohexylidene]methyl]propan-2-amine
CID 143498976
(3aR)-3,5-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indole
CID 167021495
3,7-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indole
CID 174299549
2-(5-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)ethanamine;hydrochloride
CID 44228582
2-(5-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)ethanamine
CID 44228583

Frequently Asked Questions

What is the IUPAC name of (7S,7aR)-7-fluoro-5-methyl-3-(1-methylpyrrolidin-3-yl)-3a,4,5,6,7,7a-hexahydro-1H-indole?
The IUPAC name of (7S,7aR)-7-fluoro-5-methyl-3-(1-methylpyrrolidin-3-yl)-3a,4,5,6,7,7a-hexahydro-1H-indole (CID 167204204) is (7S,7aR)-7-fluoro-5-methyl-3-(1-methylpyrrolidin-3-yl)-3a,4,5,6,7,7a-hexahydro-1H-indole.
What is the SMILES notation for (7S,7aR)-7-fluoro-5-methyl-3-(1-methylpyrrolidin-3-yl)-3a,4,5,6,7,7a-hexahydro-1H-indole?
The canonical SMILES for (7S,7aR)-7-fluoro-5-methyl-3-(1-methylpyrrolidin-3-yl)-3a,4,5,6,7,7a-hexahydro-1H-indole is CC1CC2C(C3CCN(C)C3)=CN[C@H]2[C@@H](F)C1.
What is the InChIKey of (7S,7aR)-7-fluoro-5-methyl-3-(1-methylpyrrolidin-3-yl)-3a,4,5,6,7,7a-hexahydro-1H-indole?
The InChIKey is WFSRIZGLRYNHGN-DGNRCJKDSA-N. The full InChI is InChI=1S/C14H23FN2/c1-9-5-11-12(10-3-4-17(2)8-10)7-16-14(11)13(15)6-9/h7,9-11,13-14,16H,3-6,8H2,1-2H3/t9?,10?,11?,13-,14+/m0/s1.
What are the key properties of (7S,7aR)-7-fluoro-5-methyl-3-(1-methylpyrrolidin-3-yl)-3a,4,5,6,7,7a-hexahydro-1H-indole?
(7S,7aR)-7-fluoro-5-methyl-3-(1-methylpyrrolidin-3-yl)-3a,4,5,6,7,7a-hexahydro-1H-indole has a molecular weight of 238.35 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,7aR)-7-fluoro-5-methyl-3-(1-methylpyrrolidin-3-yl)-3a,4,5,6,7,7a-hexahydro-1H-indole is sourced from PubChem (CID 167204204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).