4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid

C23H28N4O3 — CID 68811139

IUPAC4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid
SMILESCN(C)Cc1c(O)c(-c2cccnc2)cc2c1c(C(=O)O)c(CN1CCCC1)n2C
InChIInChI=1S/C23H28N4O3/c1-25(2)13-17-20-18(11-16(22(17)28)15-7-6-8-24-12-15)26(3)19(21(20)23(29)30)14-27-9-4-5-10-27/h6-8,11-12,28H,4-5,9-10,13-14H2,1-3H3,(H,29,30)
InChIKeyYAOJOWQSTRUFFR-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.30
Rot. Bonds6

About 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid

4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid (PubChem CID 68811139) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid
PubChem CID68811139
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid
SMILESCN(C)Cc1c(O)c(-c2cccnc2)cc2c1c(C(=O)O)c(CN1CCCC1)n2C
InChIInChI=1S/C23H28N4O3/c1-25(2)13-17-20-18(11-16(22(17)28)15-7-6-8-24-12-15)26(3)19(21(20)23(29)30)14-27-9-4-5-10-27/h6-8,11-12,28H,4-5,9-10,13-14H2,1-3H3,(H,29,30)
InChIKeyYAOJOWQSTRUFFR-UHFFFAOYSA-N
XLogP3.30
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.30
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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Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid?
The IUPAC name of 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid (CID 68811139) is 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid.
What is the SMILES notation for 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid?
The canonical SMILES for 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid is CN(C)Cc1c(O)c(-c2cccnc2)cc2c1c(C(=O)O)c(CN1CCCC1)n2C.
What is the InChIKey of 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid?
The InChIKey is YAOJOWQSTRUFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-25(2)13-17-20-18(11-16(22(17)28)15-7-6-8-24-12-15)26(3)19(21(20)23(29)30)14-27-9-4-5-10-27/h6-8,11-12,28H,4-5,9-10,13-14H2,1-3H3,(H,29,30).
What are the key properties of 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid?
4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid has a molecular weight of 408.50 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid is sourced from PubChem (CID 68811139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).