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

C24H25N5O5 — CID 51720651

IUPAC(E)-4-[[3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-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(Cc4ccccn4)CC3)c2c1
InChIInChI=1S/C24H25N5O5/c30-21(6-7-22(31)32)27-16-4-5-20-18(13-16)19(14-26-20)23(24(33)34)29-11-9-28(10-12-29)15-17-3-1-2-8-25-17/h1-8,13-14,23,26H,9-12,15H2,(H,27,30)(H,31,32)(H,33,34)/b7-6+/t23-/m0/s1
InChIKeyVDNGLDOCFKOYCC-YQTDCCHMSA-N
MW463.49 g/mol
LogP2.09
Rot. Bonds8

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

(E)-4-[[3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 51720651) has the molecular formula C24H25N5O5 and a molecular weight of 463.49 g/mol. Its IUPAC name is (E)-4-[[3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-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-ylmethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid
PubChem CID51720651
Molecular FormulaC24H25N5O5
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC Name(E)-4-[[3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-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(Cc4ccccn4)CC3)c2c1
InChIInChI=1S/C24H25N5O5/c30-21(6-7-22(31)32)27-16-4-5-20-18(13-16)19(14-26-20)23(24(33)34)29-11-9-28(10-12-29)15-17-3-1-2-8-25-17/h1-8,13-14,23,26H,9-12,15H2,(H,27,30)(H,31,32)(H,33,34)/b7-6+/t23-/m0/s1
InChIKeyVDNGLDOCFKOYCC-YQTDCCHMSA-N
XLogP2.09
TPSA138.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
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-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid
CID 39046991
(2R)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51720176
(E)-4-[[3-[(S)-carboxy-(4-phenylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobut-2-enoic acid
CID 39338899
2-(5-acetamido-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
CID 42654926
(2R)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51720202
(2S)-2-(5-benzamido-1H-indol-3-yl)-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]acetic acid
CID 39033906
(2R)-2-(5-phenylmethoxy-1H-indol-3-yl)-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid
CID 29111929
4-[[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
CID 45492779
(2S)-2-(5-benzamido-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 51721906
2-(5-benzamido-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 45495903
(2S)-2-(5-acetamido-1H-indol-3-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetic acid
CID 39314666
2-(1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 42649273

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-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-ylmethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid (CID 51720651) is (E)-4-[[3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-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-ylmethyl)piperazin-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-ylmethyl)piperazin-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(Cc4ccccn4)CC3)c2c1.
What is the InChIKey of (E)-4-[[3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is VDNGLDOCFKOYCC-YQTDCCHMSA-N. The full InChI is InChI=1S/C24H25N5O5/c30-21(6-7-22(31)32)27-16-4-5-20-18(13-16)19(14-26-20)23(24(33)34)29-11-9-28(10-12-29)15-17-3-1-2-8-25-17/h1-8,13-14,23,26H,9-12,15H2,(H,27,30)(H,31,32)(H,33,34)/b7-6+/t23-/m0/s1.
What are the key properties of (E)-4-[[3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 463.49 g/mol, XLogP of 2.09, 8 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-ylmethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 51720651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).