(2R,3S)-3-(3-fluorophenyl)-3-indol-1-yl-N-methyl-2-nitrosopropan-1-amine

C18H18FN3O — CID 163725761

IUPAC(2R,3S)-3-(3-fluorophenyl)-3-indol-1-yl-N-methyl-2-nitrosopropan-1-amine
SMILESCNC[C@@H](N=O)[C@H](c1cccc(F)c1)n1ccc2ccccc21
InChIInChI=1S/C18H18FN3O/c1-20-12-16(21-23)18(14-6-4-7-15(19)11-14)22-10-9-13-5-2-3-8-17(13)22/h2-11,16,18,20H,12H2,1H3/t16-,18+/m1/s1
InChIKeyKVKUJKCOSCYOEJ-AEFFLSMTSA-N
MW311.36 g/mol
LogP3.72
Rot. Bonds6

About (2R,3S)-3-(3-fluorophenyl)-3-indol-1-yl-N-methyl-2-nitrosopropan-1-amine

(2R,3S)-3-(3-fluorophenyl)-3-indol-1-yl-N-methyl-2-nitrosopropan-1-amine (PubChem CID 163725761) has the molecular formula C18H18FN3O and a molecular weight of 311.36 g/mol. Its IUPAC name is (2R,3S)-3-(3-fluorophenyl)-3-indol-1-yl-N-methyl-2-nitrosopropan-1-amine.

Molecular Properties

Compound Name(2R,3S)-3-(3-fluorophenyl)-3-indol-1-yl-N-methyl-2-nitrosopropan-1-amine
PubChem CID163725761
Molecular FormulaC18H18FN3O
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Name(2R,3S)-3-(3-fluorophenyl)-3-indol-1-yl-N-methyl-2-nitrosopropan-1-amine
SMILESCNC[C@@H](N=O)[C@H](c1cccc(F)c1)n1ccc2ccccc21
InChIInChI=1S/C18H18FN3O/c1-20-12-16(21-23)18(14-6-4-7-15(19)11-14)22-10-9-13-5-2-3-8-17(13)22/h2-11,16,18,20H,12H2,1H3/t16-,18+/m1/s1
InChIKeyKVKUJKCOSCYOEJ-AEFFLSMTSA-N
XLogP3.72
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R)-1-(3-fluorophenyl)-1-indol-1-yl-3-(methylamino)propan-2-ol;hydrochloride
CID 68907902
1-(5-chloroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
CID 68906067
(1S,2S)-1-(5-fluoroindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol
CID 45486630
1-(6-fluoroindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol
CID 68903649
1-(5-fluoroindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol
CID 11659404
(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(4-methylindol-1-yl)propan-2-ol
CID 45483063
(1S,2R)-1-(3-fluorophenyl)-1-indol-1-yl-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 68905662
(1R,2R)-1-indol-1-yl-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride
CID 68906230
(1S,2R)-1-indol-1-yl-1-(3-methoxyphenyl)-3-(methylamino)propan-2-ol;hydrochloride
CID 68904895
(1S,2R)-1-indol-1-yl-3-(methylamino)-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
CID 68906806
[3-(3-fluorophenyl)-2-hydroxy-3-indol-1-ylpropyl] 4-methylbenzenesulfonate
CID 87618508
(1S,2R)-1-(3-fluorophenyl)-1-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)-3-(methylamino)propan-2-ol
CID 58837434

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(3-fluorophenyl)-3-indol-1-yl-N-methyl-2-nitrosopropan-1-amine?
The IUPAC name of (2R,3S)-3-(3-fluorophenyl)-3-indol-1-yl-N-methyl-2-nitrosopropan-1-amine (CID 163725761) is (2R,3S)-3-(3-fluorophenyl)-3-indol-1-yl-N-methyl-2-nitrosopropan-1-amine.
What is the SMILES notation for (2R,3S)-3-(3-fluorophenyl)-3-indol-1-yl-N-methyl-2-nitrosopropan-1-amine?
The canonical SMILES for (2R,3S)-3-(3-fluorophenyl)-3-indol-1-yl-N-methyl-2-nitrosopropan-1-amine is CNC[C@@H](N=O)[C@H](c1cccc(F)c1)n1ccc2ccccc21.
What is the InChIKey of (2R,3S)-3-(3-fluorophenyl)-3-indol-1-yl-N-methyl-2-nitrosopropan-1-amine?
The InChIKey is KVKUJKCOSCYOEJ-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H18FN3O/c1-20-12-16(21-23)18(14-6-4-7-15(19)11-14)22-10-9-13-5-2-3-8-17(13)22/h2-11,16,18,20H,12H2,1H3/t16-,18+/m1/s1.
What are the key properties of (2R,3S)-3-(3-fluorophenyl)-3-indol-1-yl-N-methyl-2-nitrosopropan-1-amine?
(2R,3S)-3-(3-fluorophenyl)-3-indol-1-yl-N-methyl-2-nitrosopropan-1-amine has a molecular weight of 311.36 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(3-fluorophenyl)-3-indol-1-yl-N-methyl-2-nitrosopropan-1-amine is sourced from PubChem (CID 163725761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).