(2S)-1-(2,3-dimethylindol-1-yl)-3-(2-methoxyanilino)propan-2-ol

C20H24N2O2 — CID 703578

IUPAC(2S)-1-(2,3-dimethylindol-1-yl)-3-(2-methoxyanilino)propan-2-ol
SMILESCOc1ccccc1NC[C@H](O)Cn1c(C)c(C)c2ccccc21
InChIInChI=1S/C20H24N2O2/c1-14-15(2)22(19-10-6-4-8-17(14)19)13-16(23)12-21-18-9-5-7-11-20(18)24-3/h4-11,16,21,23H,12-13H2,1-3H3/t16-/m0/s1
InChIKeyGXPIDCYQIWSJAK-INIZCTEOSA-N
MW324.42 g/mol
LogP3.74
Rot. Bonds6

About (2S)-1-(2,3-dimethylindol-1-yl)-3-(2-methoxyanilino)propan-2-ol

(2S)-1-(2,3-dimethylindol-1-yl)-3-(2-methoxyanilino)propan-2-ol (PubChem CID 703578) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is (2S)-1-(2,3-dimethylindol-1-yl)-3-(2-methoxyanilino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2,3-dimethylindol-1-yl)-3-(2-methoxyanilino)propan-2-ol
PubChem CID703578
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name(2S)-1-(2,3-dimethylindol-1-yl)-3-(2-methoxyanilino)propan-2-ol
SMILESCOc1ccccc1NC[C@H](O)Cn1c(C)c(C)c2ccccc21
InChIInChI=1S/C20H24N2O2/c1-14-15(2)22(19-10-6-4-8-17(14)19)13-16(23)12-21-18-9-5-7-11-20(18)24-3/h4-11,16,21,23H,12-13H2,1-3H3/t16-/m0/s1
InChIKeyGXPIDCYQIWSJAK-INIZCTEOSA-N
XLogP3.74
TPSA46.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_OC_alk_E(1)', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dimethylindol-1-yl)-3-(naphthalen-1-ylamino)propan-2-ol chloride
CID 21235133
1-(2,3-dimethylindol-1-yl)-3-(4-methoxyanilino)propan-2-ol
CID 2896322
1-(2,5-dimethylanilino)-3-(2,3-dimethylindol-1-yl)propan-2-ol
CID 2896665
1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid
CID 2897460
1-(2,3-dimethylindol-1-yl)-3-(2-phenylethylamino)propan-2-ol
CID 3635534
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
1-(2,3-dimethylindol-1-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 2896531
1-(2-methoxyanilino)-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106989033
(2S)-1-carbazol-9-yl-3-(2,4,6-trimethylanilino)propan-2-ol
CID 7721479
1-(2-chlorophenoxy)-3-(2-methoxyanilino)propan-2-ol
CID 60898981

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dimethylindol-1-yl)-3-(2-methoxyanilino)propan-2-ol?
The IUPAC name of (2S)-1-(2,3-dimethylindol-1-yl)-3-(2-methoxyanilino)propan-2-ol (CID 703578) is (2S)-1-(2,3-dimethylindol-1-yl)-3-(2-methoxyanilino)propan-2-ol.
What is the SMILES notation for (2S)-1-(2,3-dimethylindol-1-yl)-3-(2-methoxyanilino)propan-2-ol?
The canonical SMILES for (2S)-1-(2,3-dimethylindol-1-yl)-3-(2-methoxyanilino)propan-2-ol is COc1ccccc1NC[C@H](O)Cn1c(C)c(C)c2ccccc21.
What is the InChIKey of (2S)-1-(2,3-dimethylindol-1-yl)-3-(2-methoxyanilino)propan-2-ol?
The InChIKey is GXPIDCYQIWSJAK-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-14-15(2)22(19-10-6-4-8-17(14)19)13-16(23)12-21-18-9-5-7-11-20(18)24-3/h4-11,16,21,23H,12-13H2,1-3H3/t16-/m0/s1.
What are the key properties of (2S)-1-(2,3-dimethylindol-1-yl)-3-(2-methoxyanilino)propan-2-ol?
(2S)-1-(2,3-dimethylindol-1-yl)-3-(2-methoxyanilino)propan-2-ol has a molecular weight of 324.42 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-dimethylindol-1-yl)-3-(2-methoxyanilino)propan-2-ol is sourced from PubChem (CID 703578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).