[(2S)-3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-(furan-2-ylmethyl)azanium

C18H23N2O2+ — CID 25273190

IUPAC[(2S)-3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-(furan-2-ylmethyl)azanium
SMILESCc1c(C)n(C[C@@H](O)C[NH2+]Cc2ccco2)c2ccccc12
InChIInChI=1S/C18H22N2O2/c1-13-14(2)20(18-8-4-3-7-17(13)18)12-15(21)10-19-11-16-6-5-9-22-16/h3-9,15,19,21H,10-12H2,1-2H3/p+1/t15-/m0/s1
InChIKeyATYFJNBTKOAQSM-HNNXBMFYSA-O
MW299.39 g/mol
LogP1.98
Rot. Bonds6

About [(2S)-3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-(furan-2-ylmethyl)azanium

[(2S)-3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-(furan-2-ylmethyl)azanium (PubChem CID 25273190) has the molecular formula C18H23N2O2+ and a molecular weight of 299.39 g/mol. Its IUPAC name is [(2S)-3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-(furan-2-ylmethyl)azanium.

Molecular Properties

Compound Name[(2S)-3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-(furan-2-ylmethyl)azanium
PubChem CID25273190
Molecular FormulaC18H23N2O2+
Molecular Weight299.39 g/mol
Exact Mass299.18
IUPAC Name[(2S)-3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-(furan-2-ylmethyl)azanium
SMILESCc1c(C)n(C[C@@H](O)C[NH2+]Cc2ccco2)c2ccccc12
InChIInChI=1S/C18H22N2O2/c1-13-14(2)20(18-8-4-3-7-17(13)18)12-15(21)10-19-11-16-6-5-9-22-16/h3-9,15,19,21H,10-12H2,1-2H3/p+1/t15-/m0/s1
InChIKeyATYFJNBTKOAQSM-HNNXBMFYSA-O
XLogP1.98
TPSA54.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(furan-2-ylmethylamino)-3-(2,3,5-trimethylindol-1-yl)propan-2-ol
CID 35583856
(2S)-1-(diethylamino)-3-(2,3-dimethylindol-1-yl)propan-2-ol
CID 708303
1-(2,3-dimethylindol-1-yl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 3151627
1-[bis(2-hydroxyethyl)amino]-3-(2,3-dimethylindol-1-yl)propan-2-ol
CID 4053072
2-[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]sulfanylphenol
CID 70694767
1-(2,3-dimethylindol-1-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 2896531
[(2S)-3-carbazol-9-yl-2-hydroxypropyl]-methylazanium
CID 2138697
(2R)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(2,3-dimethylindol-1-yl)propan-2-ol
CID 7110489
1-(2,3-dimethylindol-1-yl)-3-(2-phenylethylamino)propan-2-ol
CID 3635534
1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid
CID 2897460
1-(2,3-dimethylindol-1-yl)-3-(naphthalen-1-ylamino)propan-2-ol chloride
CID 21235133
N-[(2S)-3-carbazol-9-yl-2-hydroxypropyl]-N-(furan-2-ylmethyl)methanesulfonamide
CID 1367681

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-(furan-2-ylmethyl)azanium?
The IUPAC name of [(2S)-3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-(furan-2-ylmethyl)azanium (CID 25273190) is [(2S)-3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-(furan-2-ylmethyl)azanium.
What is the SMILES notation for [(2S)-3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-(furan-2-ylmethyl)azanium?
The canonical SMILES for [(2S)-3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-(furan-2-ylmethyl)azanium is Cc1c(C)n(C[C@@H](O)C[NH2+]Cc2ccco2)c2ccccc12.
What is the InChIKey of [(2S)-3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-(furan-2-ylmethyl)azanium?
The InChIKey is ATYFJNBTKOAQSM-HNNXBMFYSA-O. The full InChI is InChI=1S/C18H22N2O2/c1-13-14(2)20(18-8-4-3-7-17(13)18)12-15(21)10-19-11-16-6-5-9-22-16/h3-9,15,19,21H,10-12H2,1-2H3/p+1/t15-/m0/s1.
What are the key properties of [(2S)-3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-(furan-2-ylmethyl)azanium?
[(2S)-3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-(furan-2-ylmethyl)azanium has a molecular weight of 299.39 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-(furan-2-ylmethyl)azanium is sourced from PubChem (CID 25273190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).