2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylic acid

C21H26N4O3 — CID 68811608

IUPAC2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylic acid
SMILESCN(C)Cc1c(O)c(-c2cccnc2)cc2c1c(C(=O)O)c(CN(C)C)n2C
InChIInChI=1S/C21H26N4O3/c1-23(2)11-15-18-16(9-14(20(15)26)13-7-6-8-22-10-13)25(5)17(12-24(3)4)19(18)21(27)28/h6-10,26H,11-12H2,1-5H3,(H,27,28)
InChIKeyZPGMUTLYBYBQHB-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.77
Rot. Bonds6

About 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylic acid

2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylic acid (PubChem CID 68811608) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylic acid.

Molecular Properties

Compound Name2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylic acid
PubChem CID68811608
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylic acid
SMILESCN(C)Cc1c(O)c(-c2cccnc2)cc2c1c(C(=O)O)c(CN(C)C)n2C
InChIInChI=1S/C21H26N4O3/c1-23(2)11-15-18-16(9-14(20(15)26)13-7-6-8-22-10-13)25(5)17(12-24(3)4)19(18)21(27)28/h6-10,26H,11-12H2,1-5H3,(H,27,28)
InChIKeyZPGMUTLYBYBQHB-UHFFFAOYSA-N
XLogP2.77
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid
CID 68811139
2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carbonitrile
CID 146071505
[4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone
CID 88940141
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-4-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 146071474
N,N-dimethyl-1-(2-pyridin-3-ylphenyl)methanamine
CID 90921130
N-[2-(dimethylamino)ethyl]-1-methyl-5-phenyl-6-pyridin-3-ylimidazo[4,5-b]pyridine-2-carboxamide
CID 134805021
ethyl 2-(benzenesulfinylmethyl)-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylate
CID 71033051
2-methyl-5-pyridin-3-ylfuran-3-carboxylic acid
CID 83597575
2-fluoro-6-pyridin-3-ylbenzoic acid
CID 46315544
4-methyl-2-pyridin-3-ylbenzene-1,3-dicarboxylic acid
CID 151934643
2-ethyl-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 12766254
N,N-dimethyl-1-(6-methyl-2-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methanamine
CID 82530360

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylic acid?
The IUPAC name of 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylic acid (CID 68811608) is 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylic acid.
What is the SMILES notation for 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylic acid?
The canonical SMILES for 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylic acid is CN(C)Cc1c(O)c(-c2cccnc2)cc2c1c(C(=O)O)c(CN(C)C)n2C.
What is the InChIKey of 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylic acid?
The InChIKey is ZPGMUTLYBYBQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-23(2)11-15-18-16(9-14(20(15)26)13-7-6-8-22-10-13)25(5)17(12-24(3)4)19(18)21(27)28/h6-10,26H,11-12H2,1-5H3,(H,27,28).
What are the key properties of 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylic acid?
2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylic acid has a molecular weight of 382.46 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylic acid is sourced from PubChem (CID 68811608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).