2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one;7-oxo-1,4,5,6-tetrahydroindole-2-carboxylic acid

C23H28N4O5 — CID 162102777

IUPAC2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one;7-oxo-1,4,5,6-tetrahydroindole-2-carboxylic acid
SMILESCN1CCN(C(=O)c2cc3c([nH]2)C(=O)CCC3)CC1.O=C(O)c1cc2c([nH]1)C(=O)CCC2
InChIInChI=1S/C14H19N3O2.C9H9NO3/c1-16-5-7-17(8-6-16)14(19)11-9-10-3-2-4-12(18)13(10)15-11;11-7-3-1-2-5-4-6(9(12)13)10-8(5)7/h9,15H,2-8H2,1H3;4,10H,1-3H2,(H,12,13)
InChIKeyZFCMKZJONPXQHK-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.15
Rot. Bonds2

About 2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one;7-oxo-1,4,5,6-tetrahydroindole-2-carboxylic acid

2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one;7-oxo-1,4,5,6-tetrahydroindole-2-carboxylic acid (PubChem CID 162102777) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one;7-oxo-1,4,5,6-tetrahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one;7-oxo-1,4,5,6-tetrahydroindole-2-carboxylic acid
PubChem CID162102777
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one;7-oxo-1,4,5,6-tetrahydroindole-2-carboxylic acid
SMILESCN1CCN(C(=O)c2cc3c([nH]2)C(=O)CCC3)CC1.O=C(O)c1cc2c([nH]1)C(=O)CCC2
InChIInChI=1S/C14H19N3O2.C9H9NO3/c1-16-5-7-17(8-6-16)14(19)11-9-10-3-2-4-12(18)13(10)15-11;11-7-3-1-2-5-4-6(9(12)13)10-8(5)7/h9,15H,2-8H2,1H3;4,10H,1-3H2,(H,12,13)
InChIKeyZFCMKZJONPXQHK-UHFFFAOYSA-N
XLogP2.15
TPSA126.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one;7-oxo-1,4,5,6-tetrahydroindole-2-carboxylic acid with MolForge

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Related Compounds

3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid
CID 10781258
3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid
CID 16195518
4-Methyl-5-[2-oxo-1,2-dihydro-indol-(3Z)-ylidenemethyl]-1H-pyrrole-2-carboxylic acid
CID 9903480
5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 72948261
(3S)-1-[(trans-4-{(1S)-1-[(tert-Butoxycarbonyl)amino]-2-fluoroethyl}cyclohexyl)carbonyl]-3-cyclohexyl-N-{4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]phenyl}-L-prolinamide
CID 72950902
5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 118100846
5-[(2S,3S)-1-{trans-4-[1-(tert-Butoxycarbonyl)amino-2-fluoroethyl]cyclohexanecarbonyl}-3-cyclohexylpyrrolidine-2-carboxamide]-3-methyl-1H-indole-2-carboxylic acid
CID 118100851
Cyclopentylmethyl 5-{[(3S)-1-[(trans-4-{(1S)-1-[(tert-butoxycarbonyl)amino]-2-fluoroethyl}cyclohexyl)carbonyl]-3-(trans-4-methoxycyclohexyl)-L-prolyl]amino}-1-benzofuran-2-carboxylate
CID 118100889
5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid
CID 118100942
5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 118266767
5-[(2S,3S)-1-{trans-4-[1-(tert-Butoxycarbonyl)amino-2-fluoroethyl]cyclohexanecarbonyl}-3-cyclohexylpyrrolidine-2-carboxamide]-3-fluoro-1H-indole-2-carboxylic acid
CID 118266774
3-[2-({2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl}amino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 3240001

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one;7-oxo-1,4,5,6-tetrahydroindole-2-carboxylic acid?
The IUPAC name of 2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one;7-oxo-1,4,5,6-tetrahydroindole-2-carboxylic acid (CID 162102777) is 2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one;7-oxo-1,4,5,6-tetrahydroindole-2-carboxylic acid.
What is the SMILES notation for 2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one;7-oxo-1,4,5,6-tetrahydroindole-2-carboxylic acid?
The canonical SMILES for 2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one;7-oxo-1,4,5,6-tetrahydroindole-2-carboxylic acid is CN1CCN(C(=O)c2cc3c([nH]2)C(=O)CCC3)CC1.O=C(O)c1cc2c([nH]1)C(=O)CCC2.
What is the InChIKey of 2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one;7-oxo-1,4,5,6-tetrahydroindole-2-carboxylic acid?
The InChIKey is ZFCMKZJONPXQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2.C9H9NO3/c1-16-5-7-17(8-6-16)14(19)11-9-10-3-2-4-12(18)13(10)15-11;11-7-3-1-2-5-4-6(9(12)13)10-8(5)7/h9,15H,2-8H2,1H3;4,10H,1-3H2,(H,12,13).
What are the key properties of 2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one;7-oxo-1,4,5,6-tetrahydroindole-2-carboxylic acid?
2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one;7-oxo-1,4,5,6-tetrahydroindole-2-carboxylic acid has a molecular weight of 440.50 g/mol, XLogP of 2.15, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one;7-oxo-1,4,5,6-tetrahydroindole-2-carboxylic acid is sourced from PubChem (CID 162102777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).