5-hydroxy-1-methyl-6-pyridin-4-yl-2,4-bis(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid

C25H30N4O3 — CID 137224480

IUPAC5-hydroxy-1-methyl-6-pyridin-4-yl-2,4-bis(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid
SMILESCn1c(CN2CCCC2)c(C(=O)O)c2c(CN3CCCC3)c(O)c(-c3ccncc3)cc21
InChIInChI=1S/C25H30N4O3/c1-27-20-14-18(17-6-8-26-9-7-17)24(30)19(15-28-10-2-3-11-28)22(20)23(25(31)32)21(27)16-29-12-4-5-13-29/h6-9,14,30H,2-5,10-13,15-16H2,1H3,(H,31,32)
InChIKeyHDCVYBXOFHDWMT-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.84
Rot. Bonds6

About 5-hydroxy-1-methyl-6-pyridin-4-yl-2,4-bis(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid

5-hydroxy-1-methyl-6-pyridin-4-yl-2,4-bis(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid (PubChem CID 137224480) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 5-hydroxy-1-methyl-6-pyridin-4-yl-2,4-bis(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-1-methyl-6-pyridin-4-yl-2,4-bis(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid
PubChem CID137224480
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name5-hydroxy-1-methyl-6-pyridin-4-yl-2,4-bis(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid
SMILESCn1c(CN2CCCC2)c(C(=O)O)c2c(CN3CCCC3)c(O)c(-c3ccncc3)cc21
InChIInChI=1S/C25H30N4O3/c1-27-20-14-18(17-6-8-26-9-7-17)24(30)19(15-28-10-2-3-11-28)22(20)23(25(31)32)21(27)16-29-12-4-5-13-29/h6-9,14,30H,2-5,10-13,15-16H2,1H3,(H,31,32)
InChIKeyHDCVYBXOFHDWMT-UHFFFAOYSA-N
XLogP3.84
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-methyl-6-pyridin-4-yl-2,4-bis(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid?
The IUPAC name of 5-hydroxy-1-methyl-6-pyridin-4-yl-2,4-bis(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid (CID 137224480) is 5-hydroxy-1-methyl-6-pyridin-4-yl-2,4-bis(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid.
What is the SMILES notation for 5-hydroxy-1-methyl-6-pyridin-4-yl-2,4-bis(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid?
The canonical SMILES for 5-hydroxy-1-methyl-6-pyridin-4-yl-2,4-bis(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid is Cn1c(CN2CCCC2)c(C(=O)O)c2c(CN3CCCC3)c(O)c(-c3ccncc3)cc21.
What is the InChIKey of 5-hydroxy-1-methyl-6-pyridin-4-yl-2,4-bis(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid?
The InChIKey is HDCVYBXOFHDWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-27-20-14-18(17-6-8-26-9-7-17)24(30)19(15-28-10-2-3-11-28)22(20)23(25(31)32)21(27)16-29-12-4-5-13-29/h6-9,14,30H,2-5,10-13,15-16H2,1H3,(H,31,32).
What are the key properties of 5-hydroxy-1-methyl-6-pyridin-4-yl-2,4-bis(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid?
5-hydroxy-1-methyl-6-pyridin-4-yl-2,4-bis(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid has a molecular weight of 434.54 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-methyl-6-pyridin-4-yl-2,4-bis(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid is sourced from PubChem (CID 137224480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).