1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid

C21H24N2O5 — CID 2897460

IUPAC1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid
SMILESCc1c(C)n(CC(O)CNc2ccccc2)c2ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C19H22N2O.C2H2O4/c1-14-15(2)21(19-11-7-6-10-18(14)19)13-17(22)12-20-16-8-4-3-5-9-16;3-1(4)2(5)6/h3-11,17,20,22H,12-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyFTADXXZMMWSLOK-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.89
Rot. Bonds5

About 1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid

1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid (PubChem CID 2897460) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid.

Molecular Properties

Compound Name1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid
PubChem CID2897460
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid
SMILESCc1c(C)n(CC(O)CNc2ccccc2)c2ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C19H22N2O.C2H2O4/c1-14-15(2)21(19-11-7-6-10-18(14)19)13-17(22)12-20-16-8-4-3-5-9-16;3-1(4)2(5)6/h3-11,17,20,22H,12-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyFTADXXZMMWSLOK-UHFFFAOYSA-N
XLogP2.89
TPSA111.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dimethylindol-1-yl)-3-(4-methoxyanilino)propan-2-ol
CID 2896322
(2S)-1-(2,3-dimethylindol-1-yl)-3-(2-methoxyanilino)propan-2-ol
CID 703578
1-(2,3-dimethylindol-1-yl)-3-(naphthalen-1-ylamino)propan-2-ol chloride
CID 21235133
1-(2,5-dimethylanilino)-3-(2,3-dimethylindol-1-yl)propan-2-ol
CID 2896665
1-(2,3-dimethylindol-1-yl)-3-(2-phenylethylamino)propan-2-ol
CID 3635534
(2R)-1-(4-benzylpiperazin-1-yl)-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid
CID 21235149
(2R)-1-(cyclohexylamino)-3-(2,3-dimethylindol-1-yl)propan-2-ol
CID 708305
1-anilino-3-indol-1-ylpropan-2-ol;oxalic acid
CID 2974811
(2S)-1-(diethylamino)-3-(2,3-dimethylindol-1-yl)propan-2-ol
CID 708303
2-[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]sulfanylphenol
CID 70694767
1-[bis(2-hydroxyethyl)amino]-3-(2,3-dimethylindol-1-yl)propan-2-ol
CID 4053072
1-(2,3-dimethylindol-1-yl)-3-(oxolan-2-ylmethylamino)propan-2-ol
CID 2939173

Frequently Asked Questions

What is the IUPAC name of 1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid?
The IUPAC name of 1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid (CID 2897460) is 1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid.
What is the SMILES notation for 1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid?
The canonical SMILES for 1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid is Cc1c(C)n(CC(O)CNc2ccccc2)c2ccccc12.O=C(O)C(=O)O.
What is the InChIKey of 1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid?
The InChIKey is FTADXXZMMWSLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O.C2H2O4/c1-14-15(2)21(19-11-7-6-10-18(14)19)13-17(22)12-20-16-8-4-3-5-9-16;3-1(4)2(5)6/h3-11,17,20,22H,12-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid?
1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid has a molecular weight of 384.43 g/mol, XLogP of 2.89, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid is sourced from PubChem (CID 2897460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).