(E)-4-[[3-[(S)-carboxy-(4-phenylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobut-2-enoic acid

C24H24N4O5 — CID 39338899

IUPAC(E)-4-[[3-[(S)-carboxy-(4-phenylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(c4ccccc4)CC3)c[nH]c2c1
InChIInChI=1S/C24H24N4O5/c29-21(8-9-22(30)31)26-16-6-7-18-19(15-25-20(18)14-16)23(24(32)33)28-12-10-27(11-13-28)17-4-2-1-3-5-17/h1-9,14-15,23,25H,10-13H2,(H,26,29)(H,30,31)(H,32,33)/b9-8+/t23-/m0/s1
InChIKeyNLRHFKKDRLTNPR-YVSHKSEASA-N
MW448.48 g/mol
LogP2.70
Rot. Bonds7

About (E)-4-[[3-[(S)-carboxy-(4-phenylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobut-2-enoic acid

(E)-4-[[3-[(S)-carboxy-(4-phenylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 39338899) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is (E)-4-[[3-[(S)-carboxy-(4-phenylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[3-[(S)-carboxy-(4-phenylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobut-2-enoic acid
PubChem CID39338899
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Name(E)-4-[[3-[(S)-carboxy-(4-phenylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(c4ccccc4)CC3)c[nH]c2c1
InChIInChI=1S/C24H24N4O5/c29-21(8-9-22(30)31)26-16-6-7-18-19(15-25-20(18)14-16)23(24(32)33)28-12-10-27(11-13-28)17-4-2-1-3-5-17/h1-9,14-15,23,25H,10-13H2,(H,26,29)(H,30,31)(H,32,33)/b9-8+/t23-/m0/s1
InChIKeyNLRHFKKDRLTNPR-YVSHKSEASA-N
XLogP2.70
TPSA125.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[[3-[(S)-carboxy-(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid
CID 39046991
(E)-4-[[3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid
CID 51720651
(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51720332
4-[[3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 39045688
(2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetic acid
CID 39336456
(2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 29128233
2-(4-ethylpiperazin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45494828
4-[[3-[(S)-carboxy-(4-ethylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 39044851
(2R)-2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51719174
(3S)-1-[(S)-(6-benzamido-1H-indol-3-yl)-carboxymethyl]piperidine-3-carboxylic acid
CID 51720690
(2R)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51720176
(2S)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 29140242

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[3-[(S)-carboxy-(4-phenylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[3-[(S)-carboxy-(4-phenylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobut-2-enoic acid (CID 39338899) is (E)-4-[[3-[(S)-carboxy-(4-phenylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[3-[(S)-carboxy-(4-phenylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[3-[(S)-carboxy-(4-phenylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(c4ccccc4)CC3)c[nH]c2c1.
What is the InChIKey of (E)-4-[[3-[(S)-carboxy-(4-phenylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is NLRHFKKDRLTNPR-YVSHKSEASA-N. The full InChI is InChI=1S/C24H24N4O5/c29-21(8-9-22(30)31)26-16-6-7-18-19(15-25-20(18)14-16)23(24(32)33)28-12-10-27(11-13-28)17-4-2-1-3-5-17/h1-9,14-15,23,25H,10-13H2,(H,26,29)(H,30,31)(H,32,33)/b9-8+/t23-/m0/s1.
What are the key properties of (E)-4-[[3-[(S)-carboxy-(4-phenylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[3-[(S)-carboxy-(4-phenylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 448.48 g/mol, XLogP of 2.70, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[3-[(S)-carboxy-(4-phenylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 39338899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).