5-methyl-7-[4-(6-methyl-3-pyridinyl)-2-oxo-1-pyridinyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-3-carboxylic acid

C24H22N4O3 — CID 175266478

IUPAC5-methyl-7-[4-(6-methyl-3-pyridinyl)-2-oxo-1-pyridinyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-3-carboxylic acid
SMILESCc1ccc(-c2ccn(-c3ccc4c5c(n(C)c4c3)CC(C(=O)O)NC5)c(=O)c2)cn1
InChIInChI=1S/C24H22N4O3/c1-14-3-4-16(12-25-14)15-7-8-28(23(29)9-15)17-5-6-18-19-13-26-20(24(30)31)11-22(19)27(2)21(18)10-17/h3-10,12,20,26H,11,13H2,1-2H3,(H,30,31)
InChIKeyNSEMQKXBFOENSG-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.80
Rot. Bonds3

About 5-methyl-7-[4-(6-methyl-3-pyridinyl)-2-oxo-1-pyridinyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-3-carboxylic acid

5-methyl-7-[4-(6-methyl-3-pyridinyl)-2-oxo-1-pyridinyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-3-carboxylic acid (PubChem CID 175266478) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 5-methyl-7-[4-(6-methyl-3-pyridinyl)-2-oxo-1-pyridinyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-7-[4-(6-methyl-3-pyridinyl)-2-oxo-1-pyridinyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-3-carboxylic acid
PubChem CID175266478
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name5-methyl-7-[4-(6-methyl-3-pyridinyl)-2-oxo-1-pyridinyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-3-carboxylic acid
SMILESCc1ccc(-c2ccn(-c3ccc4c5c(n(C)c4c3)CC(C(=O)O)NC5)c(=O)c2)cn1
InChIInChI=1S/C24H22N4O3/c1-14-3-4-16(12-25-14)15-7-8-28(23(29)9-15)17-5-6-18-19-13-26-20(24(30)31)11-22(19)27(2)21(18)10-17/h3-10,12,20,26H,11,13H2,1-2H3,(H,30,31)
InChIKeyNSEMQKXBFOENSG-UHFFFAOYSA-N
XLogP2.80
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[4-(6-methyl-3-pyridinyl)-2-oxo-1-pyridinyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-3-carboxylic acid?
The IUPAC name of 5-methyl-7-[4-(6-methyl-3-pyridinyl)-2-oxo-1-pyridinyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-3-carboxylic acid (CID 175266478) is 5-methyl-7-[4-(6-methyl-3-pyridinyl)-2-oxo-1-pyridinyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-3-carboxylic acid.
What is the SMILES notation for 5-methyl-7-[4-(6-methyl-3-pyridinyl)-2-oxo-1-pyridinyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-3-carboxylic acid?
The canonical SMILES for 5-methyl-7-[4-(6-methyl-3-pyridinyl)-2-oxo-1-pyridinyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-3-carboxylic acid is Cc1ccc(-c2ccn(-c3ccc4c5c(n(C)c4c3)CC(C(=O)O)NC5)c(=O)c2)cn1.
What is the InChIKey of 5-methyl-7-[4-(6-methyl-3-pyridinyl)-2-oxo-1-pyridinyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-3-carboxylic acid?
The InChIKey is NSEMQKXBFOENSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-14-3-4-16(12-25-14)15-7-8-28(23(29)9-15)17-5-6-18-19-13-26-20(24(30)31)11-22(19)27(2)21(18)10-17/h3-10,12,20,26H,11,13H2,1-2H3,(H,30,31).
What are the key properties of 5-methyl-7-[4-(6-methyl-3-pyridinyl)-2-oxo-1-pyridinyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-3-carboxylic acid?
5-methyl-7-[4-(6-methyl-3-pyridinyl)-2-oxo-1-pyridinyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-3-carboxylic acid has a molecular weight of 414.47 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[4-(6-methyl-3-pyridinyl)-2-oxo-1-pyridinyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-3-carboxylic acid is sourced from PubChem (CID 175266478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).