(E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid

C26H24N4O6 — CID 56835876

IUPAC(E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)/C=C/C(=O)O)cccc12
InChIInChI=1S/C26H24N4O6/c1-16-15-29(25(35)17-6-3-2-4-7-17)12-13-30(16)26(36)24(34)19-14-27-23-18(19)8-5-9-20(23)28-21(31)10-11-22(32)33/h2-11,14,16,27H,12-13,15H2,1H3,(H,28,31)(H,32,33)/b11-10+/t16-/m1/s1
InChIKeyHDQHDRGVSRGKEE-SIFUEBAJSA-N
MW488.50 g/mol
LogP2.30
Rot. Bonds6

About (E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid

(E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 56835876) has the molecular formula C26H24N4O6 and a molecular weight of 488.50 g/mol. Its IUPAC name is (E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid
PubChem CID56835876
Molecular FormulaC26H24N4O6
Molecular Weight488.50 g/mol
Exact Mass488.17
IUPAC Name(E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)/C=C/C(=O)O)cccc12
InChIInChI=1S/C26H24N4O6/c1-16-15-29(25(35)17-6-3-2-4-7-17)12-13-30(16)26(36)24(34)19-14-27-23-18(19)8-5-9-20(23)28-21(31)10-11-22(32)33/h2-11,14,16,27H,12-13,15H2,1H3,(H,28,31)(H,32,33)/b11-10+/t16-/m1/s1
InChIKeyHDQHDRGVSRGKEE-SIFUEBAJSA-N
XLogP2.30
TPSA139.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-2-hydroxy-4-oxobutanoic acid
CID 56836879
N-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-dihydroxy-4-methoxybutanamide
CID 123844574
1-[3-[2-(4-benzoyl-2-ethenylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-di(propan-2-yl)guanidine
CID 123405744
[3-[2-[2-[2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid
CID 77404304
1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexyl]urea;2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetic acid
CID 158481902
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[6-(methylamino)hexyl]urea
CID 159639091
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 507783
3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde
CID 161289357
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506286
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(methylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione
CID 5495835
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 22893807
1-(7-amino-1H-indol-3-yl)-2-[(2R)-4-(cyclohexatrienecarbonyl)-2-methylpiperazin-1-yl]ethane-1,2-dione;benzotriazole-1-carbonyl chloride;N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]acetamide;methane;methylphosphane
CID 159995417

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid (CID 56835876) is (E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)/C=C/C(=O)O)cccc12.
What is the InChIKey of (E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is HDQHDRGVSRGKEE-SIFUEBAJSA-N. The full InChI is InChI=1S/C26H24N4O6/c1-16-15-29(25(35)17-6-3-2-4-7-17)12-13-30(16)26(36)24(34)19-14-27-23-18(19)8-5-9-20(23)28-21(31)10-11-22(32)33/h2-11,14,16,27H,12-13,15H2,1H3,(H,28,31)(H,32,33)/b11-10+/t16-/m1/s1.
What are the key properties of (E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 488.50 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 56835876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).