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

C21H25N5O — CID 146071505

IUPAC2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carbonitrile
SMILESCN(C)Cc1c(O)c(-c2cccnc2)cc2c1c(C#N)c(CN(C)C)n2C
InChIInChI=1S/C21H25N5O/c1-24(2)12-17-20-16(10-22)19(13-25(3)4)26(5)18(20)9-15(21(17)27)14-7-6-8-23-11-14/h6-9,11,27H,12-13H2,1-5H3
InChIKeyJKXYCVOWWSYBKZ-UHFFFAOYSA-N
MW363.47 g/mol
LogP2.94
Rot. Bonds5

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

2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carbonitrile (PubChem CID 146071505) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carbonitrile.

Molecular Properties

Compound Name2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carbonitrile
PubChem CID146071505
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carbonitrile
SMILESCN(C)Cc1c(O)c(-c2cccnc2)cc2c1c(C#N)c(CN(C)C)n2C
InChIInChI=1S/C21H25N5O/c1-24(2)12-17-20-16(10-22)19(13-25(3)4)26(5)18(20)9-15(21(17)27)14-7-6-8-23-11-14/h6-9,11,27H,12-13H2,1-5H3
InChIKeyJKXYCVOWWSYBKZ-UHFFFAOYSA-N
XLogP2.94
TPSA68.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.94
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carbonitrile?
The IUPAC name of 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carbonitrile (CID 146071505) is 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carbonitrile.
What is the SMILES notation for 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carbonitrile?
The canonical SMILES for 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carbonitrile is CN(C)Cc1c(O)c(-c2cccnc2)cc2c1c(C#N)c(CN(C)C)n2C.
What is the InChIKey of 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carbonitrile?
The InChIKey is JKXYCVOWWSYBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-24(2)12-17-20-16(10-22)19(13-25(3)4)26(5)18(20)9-15(21(17)27)14-7-6-8-23-11-14/h6-9,11,27H,12-13H2,1-5H3.
What are the key properties of 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carbonitrile?
2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carbonitrile has a molecular weight of 363.47 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 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-carbonitrile is sourced from PubChem (CID 146071505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).