(2S)-1-(2,4-dimethylanilino)-3-[2-(4-methoxyphenyl)indol-1-yl]propan-2-ol

C26H28N2O2 — CID 51396677

IUPAC(2S)-1-(2,4-dimethylanilino)-3-[2-(4-methoxyphenyl)indol-1-yl]propan-2-ol
SMILESCOc1ccc(-c2cc3ccccc3n2C[C@@H](O)CNc2ccc(C)cc2C)cc1
InChIInChI=1S/C26H28N2O2/c1-18-8-13-24(19(2)14-18)27-16-22(29)17-28-25-7-5-4-6-21(25)15-26(28)20-9-11-23(30-3)12-10-20/h4-15,22,27,29H,16-17H2,1-3H3/t22-/m0/s1
InChIKeyPAKMBEUEXCYTCY-QFIPXVFZSA-N
MW400.52 g/mol
LogP5.41
Rot. Bonds7

About (2S)-1-(2,4-dimethylanilino)-3-[2-(4-methoxyphenyl)indol-1-yl]propan-2-ol

(2S)-1-(2,4-dimethylanilino)-3-[2-(4-methoxyphenyl)indol-1-yl]propan-2-ol (PubChem CID 51396677) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is (2S)-1-(2,4-dimethylanilino)-3-[2-(4-methoxyphenyl)indol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2,4-dimethylanilino)-3-[2-(4-methoxyphenyl)indol-1-yl]propan-2-ol
PubChem CID51396677
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name(2S)-1-(2,4-dimethylanilino)-3-[2-(4-methoxyphenyl)indol-1-yl]propan-2-ol
SMILESCOc1ccc(-c2cc3ccccc3n2C[C@@H](O)CNc2ccc(C)cc2C)cc1
InChIInChI=1S/C26H28N2O2/c1-18-8-13-24(19(2)14-18)27-16-22(29)17-28-25-7-5-4-6-21(25)15-26(28)20-9-11-23(30-3)12-10-20/h4-15,22,27,29H,16-17H2,1-3H3/t22-/m0/s1
InChIKeyPAKMBEUEXCYTCY-QFIPXVFZSA-N
XLogP5.41
TPSA46.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[2-(4-methoxyphenyl)indol-1-yl]-3-piperidin-1-ylpropan-2-ol
CID 1180091
(2R)-1-[2-(4-methoxyphenyl)indol-1-yl]-3-morpholin-4-ium-4-ylpropan-2-ol
CID 6963876
1-(2,4-dimethylanilino)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol
CID 3579043
(2R)-1-(4-benzylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)indol-1-yl]propan-2-ol
CID 1180094
(2S)-1-(2-benzylbenzimidazol-1-yl)-3-[2-(4-methoxyphenyl)indol-1-yl]propan-2-ol
CID 51465176
1-(methoxymethyl)-2-(4-methoxyphenyl)indole
CID 177434796
(2S)-1-(3,6-dichlorocarbazol-9-yl)-3-(2,4-dimethylanilino)propan-2-ol
CID 1050322
1-(2-methylphenyl)sulfanyl-3-(2-phenylindol-1-yl)propan-2-ol
CID 70694782
1-(2,5-dimethylanilino)-3-(2,3-dimethylindol-1-yl)propan-2-ol
CID 2896665
1-(2,3-dimethylindol-1-yl)-3-(4-methoxyanilino)propan-2-ol
CID 2896322
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(2-phenylindol-1-yl)acetamide
CID 47029046
1-(4-methoxy-2-methylanilino)-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-2-ol
CID 22599941

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,4-dimethylanilino)-3-[2-(4-methoxyphenyl)indol-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(2,4-dimethylanilino)-3-[2-(4-methoxyphenyl)indol-1-yl]propan-2-ol (CID 51396677) is (2S)-1-(2,4-dimethylanilino)-3-[2-(4-methoxyphenyl)indol-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(2,4-dimethylanilino)-3-[2-(4-methoxyphenyl)indol-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(2,4-dimethylanilino)-3-[2-(4-methoxyphenyl)indol-1-yl]propan-2-ol is COc1ccc(-c2cc3ccccc3n2C[C@@H](O)CNc2ccc(C)cc2C)cc1.
What is the InChIKey of (2S)-1-(2,4-dimethylanilino)-3-[2-(4-methoxyphenyl)indol-1-yl]propan-2-ol?
The InChIKey is PAKMBEUEXCYTCY-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-18-8-13-24(19(2)14-18)27-16-22(29)17-28-25-7-5-4-6-21(25)15-26(28)20-9-11-23(30-3)12-10-20/h4-15,22,27,29H,16-17H2,1-3H3/t22-/m0/s1.
What are the key properties of (2S)-1-(2,4-dimethylanilino)-3-[2-(4-methoxyphenyl)indol-1-yl]propan-2-ol?
(2S)-1-(2,4-dimethylanilino)-3-[2-(4-methoxyphenyl)indol-1-yl]propan-2-ol has a molecular weight of 400.52 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,4-dimethylanilino)-3-[2-(4-methoxyphenyl)indol-1-yl]propan-2-ol is sourced from PubChem (CID 51396677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).