(3-fluorophenyl)methyl-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium

C20H22FN2O+ — CID 8908953

IUPAC(3-fluorophenyl)methyl-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)[NH+](C)Cc1cccc(F)c1
InChIInChI=1S/C20H21FN2O/c1-13-19(17-9-4-5-10-18(17)22-13)20(24)14(2)23(3)12-15-7-6-8-16(21)11-15/h4-11,14,22H,12H2,1-3H3/p+1/t14-/m0/s1
InChIKeyPANLXBJEHVAPEW-AWEZNQCLSA-O
MW325.41 g/mol
LogP2.90
Rot. Bonds5

About (3-fluorophenyl)methyl-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium

(3-fluorophenyl)methyl-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium (PubChem CID 8908953) has the molecular formula C20H22FN2O+ and a molecular weight of 325.41 g/mol. Its IUPAC name is (3-fluorophenyl)methyl-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name(3-fluorophenyl)methyl-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium
PubChem CID8908953
Molecular FormulaC20H22FN2O+
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name(3-fluorophenyl)methyl-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)[NH+](C)Cc1cccc(F)c1
InChIInChI=1S/C20H21FN2O/c1-13-19(17-9-4-5-10-18(17)22-13)20(24)14(2)23(3)12-15-7-6-8-16(21)11-15/h4-11,14,22H,12H2,1-3H3/p+1/t14-/m0/s1
InChIKeyPANLXBJEHVAPEW-AWEZNQCLSA-O
XLogP2.90
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze (3-fluorophenyl)methyl-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium with MolForge

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Related Compounds

[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8516247
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium
CID 9252974
methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049883
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium
CID 9287578
(2S)-2-chloro-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 2405282
(2R)-2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 9369046
1-(5-fluoro-2-methyl-1H-indol-3-yl)-2-methylpropan-1-one
CID 82079500
2-ethyl-3-methyl-1-(2-methyl-1H-indol-3-yl)butan-1-one
CID 82254393
2-methyl-1-(2-methyl-1H-indol-3-yl)pentan-1-one
CID 43161219
3,3,3-trifluoro-1-(2-methyl-1H-indol-3-yl)-2-(trifluoromethyl)propan-1-one
CID 103309361
2-(3-fluorophenyl)-N-[2-methyl-2-(2-methyl-1H-indol-3-yl)propyl]acetamide
CID 113085706
(2-chloro-4-fluorophenyl)-(2-methyl-1H-indol-3-yl)methanone
CID 43339219

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium?
The IUPAC name of (3-fluorophenyl)methyl-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium (CID 8908953) is (3-fluorophenyl)methyl-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for (3-fluorophenyl)methyl-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium?
The canonical SMILES for (3-fluorophenyl)methyl-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium is Cc1[nH]c2ccccc2c1C(=O)[C@H](C)[NH+](C)Cc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl)methyl-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium?
The InChIKey is PANLXBJEHVAPEW-AWEZNQCLSA-O. The full InChI is InChI=1S/C20H21FN2O/c1-13-19(17-9-4-5-10-18(17)22-13)20(24)14(2)23(3)12-15-7-6-8-16(21)11-15/h4-11,14,22H,12H2,1-3H3/p+1/t14-/m0/s1.
What are the key properties of (3-fluorophenyl)methyl-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium?
(3-fluorophenyl)methyl-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium has a molecular weight of 325.41 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 8908953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).