(E)-4-[[3-[(S)-carboxy-(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid

C23H23N5O5 — CID 39046991

IUPAC(E)-4-[[3-[(S)-carboxy-(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(c4ccccn4)CC3)c2c1
InChIInChI=1S/C23H23N5O5/c29-20(6-7-21(30)31)26-15-4-5-18-16(13-15)17(14-25-18)22(23(32)33)28-11-9-27(10-12-28)19-3-1-2-8-24-19/h1-8,13-14,22,25H,9-12H2,(H,26,29)(H,30,31)(H,32,33)/b7-6+/t22-/m0/s1
InChIKeyCUYCLVBISWHGTR-WMWRJIBUSA-N
MW449.47 g/mol
LogP2.09
Rot. Bonds7

About (E)-4-[[3-[(S)-carboxy-(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid

(E)-4-[[3-[(S)-carboxy-(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 39046991) has the molecular formula C23H23N5O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is (E)-4-[[3-[(S)-carboxy-(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[3-[(S)-carboxy-(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid
PubChem CID39046991
Molecular FormulaC23H23N5O5
Molecular Weight449.47 g/mol
Exact Mass449.17
IUPAC Name(E)-4-[[3-[(S)-carboxy-(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(c4ccccn4)CC3)c2c1
InChIInChI=1S/C23H23N5O5/c29-20(6-7-21(30)31)26-15-4-5-18-16(13-15)17(14-25-18)22(23(32)33)28-11-9-27(10-12-28)19-3-1-2-8-24-19/h1-8,13-14,22,25H,9-12H2,(H,26,29)(H,30,31)(H,32,33)/b7-6+/t22-/m0/s1
InChIKeyCUYCLVBISWHGTR-WMWRJIBUSA-N
XLogP2.09
TPSA138.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-phenylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobut-2-enoic acid
CID 39338899
2-(6-fluoro-1H-indol-3-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 42652475
2-(5-benzamido-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 45495903
(2S)-2-(5-benzamido-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 51721906
4-[[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
CID 45492779
2-(1H-indol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 42653100
(2S)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-piperidin-1-ylacetic acid
CID 51721379
(E)-4-[[3-[(R)-carboxy-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid
CID 98835241
(E)-4-[[3-[(R)-carboxy-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid
CID 99997650
2-(5-acetamido-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
CID 42654926
(2S)-2-(5-benzamido-1H-indol-3-yl)-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]acetic acid
CID 39033906
1-[(S)-carboxy-[5-(2-methylpropanoylamino)-1H-indol-3-yl]methyl]piperidine-4-carboxylic acid
CID 51719201

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[3-[(S)-carboxy-(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[3-[(S)-carboxy-(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid (CID 39046991) is (E)-4-[[3-[(S)-carboxy-(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[3-[(S)-carboxy-(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[3-[(S)-carboxy-(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(c4ccccn4)CC3)c2c1.
What is the InChIKey of (E)-4-[[3-[(S)-carboxy-(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is CUYCLVBISWHGTR-WMWRJIBUSA-N. The full InChI is InChI=1S/C23H23N5O5/c29-20(6-7-21(30)31)26-15-4-5-18-16(13-15)17(14-25-18)22(23(32)33)28-11-9-27(10-12-28)19-3-1-2-8-24-19/h1-8,13-14,22,25H,9-12H2,(H,26,29)(H,30,31)(H,32,33)/b7-6+/t22-/m0/s1.
What are the key properties of (E)-4-[[3-[(S)-carboxy-(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[3-[(S)-carboxy-(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 449.47 g/mol, XLogP of 2.09, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[3-[(S)-carboxy-(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 39046991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).