(2S)-2-(6-chloro-1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid

C23H24ClN3O2 — CID 39334189

IUPAC(2S)-2-(6-chloro-1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
SMILESO=C(O)[C@H](c1c[nH]c2cc(Cl)ccc12)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H24ClN3O2/c24-18-8-9-19-20(16-25-21(19)15-18)22(23(28)29)27-13-11-26(12-14-27)10-4-7-17-5-2-1-3-6-17/h1-9,15-16,22,25H,10-14H2,(H,28,29)/b7-4+/t22-/m0/s1
InChIKeyCLWOOACAQBBTBF-SNXGKTBFSA-N
MW409.92 g/mol
LogP4.28
Rot. Bonds6

About (2S)-2-(6-chloro-1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid

(2S)-2-(6-chloro-1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid (PubChem CID 39334189) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is (2S)-2-(6-chloro-1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(6-chloro-1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
PubChem CID39334189
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name(2S)-2-(6-chloro-1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
SMILESO=C(O)[C@H](c1c[nH]c2cc(Cl)ccc12)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H24ClN3O2/c24-18-8-9-19-20(16-25-21(19)15-18)22(23(28)29)27-13-11-26(12-14-27)10-4-7-17-5-2-1-3-6-17/h1-9,15-16,22,25H,10-14H2,(H,28,29)/b7-4+/t22-/m0/s1
InChIKeyCLWOOACAQBBTBF-SNXGKTBFSA-N
XLogP4.28
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 39339728
(2R)-2-(4-benzhydrylpiperazin-1-yl)-2-(6-chloro-1H-indol-3-yl)acetic acid
CID 29111306
(2R)-2-(6-chloro-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 39047640
(2R)-2-(4-benzylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 29112289
(2R)-2-(6-chloro-1H-indol-3-yl)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 39047320
3-[(S)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 51720106
2-(5-chloro-1H-indol-3-yl)-2-[4-(2-cyanoethyl)piperazin-1-yl]acetic acid
CID 42652144
(2R)-2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 39340993
3-[3-[(R)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
CID 51719461
2-(5-chloro-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
CID 42651358
2-(5-chloro-1H-indol-3-yl)-2-piperidin-1-ylacetic acid
CID 42650356
(2S)-2-(5-chloro-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 29134812

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-chloro-1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid?
The IUPAC name of (2S)-2-(6-chloro-1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid (CID 39334189) is (2S)-2-(6-chloro-1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-(6-chloro-1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-(6-chloro-1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid is O=C(O)[C@H](c1c[nH]c2cc(Cl)ccc12)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of (2S)-2-(6-chloro-1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid?
The InChIKey is CLWOOACAQBBTBF-SNXGKTBFSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c24-18-8-9-19-20(16-25-21(19)15-18)22(23(28)29)27-13-11-26(12-14-27)10-4-7-17-5-2-1-3-6-17/h1-9,15-16,22,25H,10-14H2,(H,28,29)/b7-4+/t22-/m0/s1.
What are the key properties of (2S)-2-(6-chloro-1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid?
(2S)-2-(6-chloro-1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid has a molecular weight of 409.92 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-chloro-1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 39334189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).