5-ethyl-4-hydroxy-6-[1-methyl-2-[(propan-2-ylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid

C21H25N3O4 — CID 71284422

IUPAC5-ethyl-4-hydroxy-6-[1-methyl-2-[(propan-2-ylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1c(-c2ccc3c(c2)cc(CNC(C)C)n3C)[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C21H25N3O4/c1-5-15-18(23-20(26)17(19(15)25)21(27)28)12-6-7-16-13(8-12)9-14(24(16)4)10-22-11(2)3/h6-9,11,22H,5,10H2,1-4H3,(H,27,28)(H2,23,25,26)
InChIKeyBTPRAKQDJRUIOG-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.00
Rot. Bonds6

About 5-ethyl-4-hydroxy-6-[1-methyl-2-[(propan-2-ylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid

5-ethyl-4-hydroxy-6-[1-methyl-2-[(propan-2-ylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 71284422) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 5-ethyl-4-hydroxy-6-[1-methyl-2-[(propan-2-ylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-4-hydroxy-6-[1-methyl-2-[(propan-2-ylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID71284422
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name5-ethyl-4-hydroxy-6-[1-methyl-2-[(propan-2-ylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1c(-c2ccc3c(c2)cc(CNC(C)C)n3C)[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C21H25N3O4/c1-5-15-18(23-20(26)17(19(15)25)21(27)28)12-6-7-16-13(8-12)9-14(24(16)4)10-22-11(2)3/h6-9,11,22H,5,10H2,1-4H3,(H,27,28)(H2,23,25,26)
InChIKeyBTPRAKQDJRUIOG-UHFFFAOYSA-N
XLogP3.00
TPSA107.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-hydroxy-6-[1-methyl-2-[(propan-2-ylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-ethyl-4-hydroxy-6-[1-methyl-2-[(propan-2-ylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid (CID 71284422) is 5-ethyl-4-hydroxy-6-[1-methyl-2-[(propan-2-ylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-ethyl-4-hydroxy-6-[1-methyl-2-[(propan-2-ylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-ethyl-4-hydroxy-6-[1-methyl-2-[(propan-2-ylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid is CCc1c(-c2ccc3c(c2)cc(CNC(C)C)n3C)[nH]c(=O)c(C(=O)O)c1O.
What is the InChIKey of 5-ethyl-4-hydroxy-6-[1-methyl-2-[(propan-2-ylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is BTPRAKQDJRUIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-5-15-18(23-20(26)17(19(15)25)21(27)28)12-6-7-16-13(8-12)9-14(24(16)4)10-22-11(2)3/h6-9,11,22H,5,10H2,1-4H3,(H,27,28)(H2,23,25,26).
What are the key properties of 5-ethyl-4-hydroxy-6-[1-methyl-2-[(propan-2-ylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid?
5-ethyl-4-hydroxy-6-[1-methyl-2-[(propan-2-ylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 383.45 g/mol, XLogP of 3.00, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-hydroxy-6-[1-methyl-2-[(propan-2-ylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 71284422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).