2-[(3S)-4-(1H-indole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoacetic acid

C16H17N3O4 — CID 155255124

IUPAC2-[(3S)-4-(1H-indole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoacetic acid
SMILESC[C@H]1CN(C(=O)C(=O)O)CCN1C(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C16H17N3O4/c1-10-9-18(15(21)16(22)23)6-7-19(10)14(20)13-8-11-4-2-3-5-12(11)17-13/h2-5,8,10,17H,6-7,9H2,1H3,(H,22,23)/t10-/m0/s1
InChIKeyKFTWPJQVELARGV-JTQLQIEISA-N
MW315.33 g/mol
LogP0.93
Rot. Bonds1

About 2-[(3S)-4-(1H-indole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoacetic acid

2-[(3S)-4-(1H-indole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoacetic acid (PubChem CID 155255124) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-[(3S)-4-(1H-indole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(3S)-4-(1H-indole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoacetic acid
PubChem CID155255124
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name2-[(3S)-4-(1H-indole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoacetic acid
SMILESC[C@H]1CN(C(=O)C(=O)O)CCN1C(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C16H17N3O4/c1-10-9-18(15(21)16(22)23)6-7-19(10)14(20)13-8-11-4-2-3-5-12(11)17-13/h2-5,8,10,17H,6-7,9H2,1H3,(H,22,23)/t10-/m0/s1
InChIKeyKFTWPJQVELARGV-JTQLQIEISA-N
XLogP0.93
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-[(3S)-4-(1H-indole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoacetamide
CID 155255237
1H-indol-2-yl-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 134120748
(2-bromopyrrolidin-1-yl)-(1H-indol-2-yl)methanone
CID 90014378
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(1H-indol-2-yl)methanone
CID 80504727
4-(1H-indole-2-carbonyl)-N,N-dimethylpiperazine-1-carboxamide
CID 34224299
(3-aminoazetidin-1-yl)-(1H-indol-2-yl)methanone
CID 65244567
(2S)-4-hydroxy-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 61151803
(2R)-2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]propanoic acid
CID 124691123
1-(1H-indole-2-carbonyl)piperidine-2-carboxylic acid
CID 43187100
N-cyano-4-(1H-indole-2-carbonyl)-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide
CID 59690566
1-(4-benzoylpiperazin-1-yl)-2-(1H-indol-2-yl)ethane-1,2-dione
CID 10269957
(3-aminopyrrolidin-1-yl)-(1H-indol-2-yl)methanone
CID 62069186

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-(1H-indole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[(3S)-4-(1H-indole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoacetic acid (CID 155255124) is 2-[(3S)-4-(1H-indole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[(3S)-4-(1H-indole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[(3S)-4-(1H-indole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoacetic acid is C[C@H]1CN(C(=O)C(=O)O)CCN1C(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of 2-[(3S)-4-(1H-indole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoacetic acid?
The InChIKey is KFTWPJQVELARGV-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17N3O4/c1-10-9-18(15(21)16(22)23)6-7-19(10)14(20)13-8-11-4-2-3-5-12(11)17-13/h2-5,8,10,17H,6-7,9H2,1H3,(H,22,23)/t10-/m0/s1.
What are the key properties of 2-[(3S)-4-(1H-indole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoacetic acid?
2-[(3S)-4-(1H-indole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoacetic acid has a molecular weight of 315.33 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-(1H-indole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 155255124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).