1-methyl-5-(4-methyl-3-oxopiperazine-1-carbonyl)indole-2-carboxylic acid

C16H17N3O4 — CID 175931869

IUPAC1-methyl-5-(4-methyl-3-oxopiperazine-1-carbonyl)indole-2-carboxylic acid
SMILESCN1CCN(C(=O)c2ccc3c(c2)cc(C(=O)O)n3C)CC1=O
InChIInChI=1S/C16H17N3O4/c1-17-5-6-19(9-14(17)20)15(21)10-3-4-12-11(7-10)8-13(16(22)23)18(12)2/h3-4,7-8H,5-6,9H2,1-2H3,(H,22,23)
InChIKeyKITIQCAJFSUJBK-UHFFFAOYSA-N
MW315.33 g/mol
LogP0.79
Rot. Bonds2

About 1-methyl-5-(4-methyl-3-oxopiperazine-1-carbonyl)indole-2-carboxylic acid

1-methyl-5-(4-methyl-3-oxopiperazine-1-carbonyl)indole-2-carboxylic acid (PubChem CID 175931869) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-methyl-5-(4-methyl-3-oxopiperazine-1-carbonyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-(4-methyl-3-oxopiperazine-1-carbonyl)indole-2-carboxylic acid
PubChem CID175931869
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name1-methyl-5-(4-methyl-3-oxopiperazine-1-carbonyl)indole-2-carboxylic acid
SMILESCN1CCN(C(=O)c2ccc3c(c2)cc(C(=O)O)n3C)CC1=O
InChIInChI=1S/C16H17N3O4/c1-17-5-6-19(9-14(17)20)15(21)10-3-4-12-11(7-10)8-13(16(22)23)18(12)2/h3-4,7-8H,5-6,9H2,1-2H3,(H,22,23)
InChIKeyKITIQCAJFSUJBK-UHFFFAOYSA-N
XLogP0.79
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(dimethylamino)benzoyl]-1-methylpiperazin-2-one
CID 110741167
4-(4-fluoro-3-methylbenzoyl)-1-methylpiperazin-2-one
CID 64679893
4-(2-bromopyridine-4-carbonyl)-1-methylpiperazin-2-one
CID 103755533
1-methyl-4-(4-sulfanylbenzoyl)piperazin-2-one
CID 107030966
4-(4-amino-3-chlorobenzoyl)-1-methylpiperazin-2-one
CID 64682228
4-(2-fluoropyridine-4-carbonyl)-1-methylpiperazin-2-one
CID 64680303
4-(4-amino-3-methoxybenzoyl)-1-methylpiperazin-2-one
CID 104782996
4-(3-fluoro-4-nitrobenzoyl)-1-methylpiperazin-2-one
CID 64680099
4-(2,3-dimethyl-1H-indole-5-carbonyl)-1-methylpiperazin-2-one
CID 64694144
4-[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]-1-methylpiperazin-2-one
CID 81460455
4-(1-aminoisoquinoline-3-carbonyl)-1-methylpiperazin-2-one
CID 64694989
4-(3-hydrazinyl-4-nitrobenzoyl)-1-methylpiperazin-2-one
CID 64694789

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(4-methyl-3-oxopiperazine-1-carbonyl)indole-2-carboxylic acid?
The IUPAC name of 1-methyl-5-(4-methyl-3-oxopiperazine-1-carbonyl)indole-2-carboxylic acid (CID 175931869) is 1-methyl-5-(4-methyl-3-oxopiperazine-1-carbonyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-5-(4-methyl-3-oxopiperazine-1-carbonyl)indole-2-carboxylic acid?
The canonical SMILES for 1-methyl-5-(4-methyl-3-oxopiperazine-1-carbonyl)indole-2-carboxylic acid is CN1CCN(C(=O)c2ccc3c(c2)cc(C(=O)O)n3C)CC1=O.
What is the InChIKey of 1-methyl-5-(4-methyl-3-oxopiperazine-1-carbonyl)indole-2-carboxylic acid?
The InChIKey is KITIQCAJFSUJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-17-5-6-19(9-14(17)20)15(21)10-3-4-12-11(7-10)8-13(16(22)23)18(12)2/h3-4,7-8H,5-6,9H2,1-2H3,(H,22,23).
What are the key properties of 1-methyl-5-(4-methyl-3-oxopiperazine-1-carbonyl)indole-2-carboxylic acid?
1-methyl-5-(4-methyl-3-oxopiperazine-1-carbonyl)indole-2-carboxylic acid has a molecular weight of 315.33 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(4-methyl-3-oxopiperazine-1-carbonyl)indole-2-carboxylic acid is sourced from PubChem (CID 175931869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).