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

C23H25N3O2 — CID 39339728

IUPAC(2S)-2-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
SMILESO=C(O)[C@H](c1c[nH]c2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H25N3O2/c27-23(28)22(20-17-24-21-11-5-4-10-19(20)21)26-15-13-25(14-16-26)12-6-9-18-7-2-1-3-8-18/h1-11,17,22,24H,12-16H2,(H,27,28)/b9-6+/t22-/m0/s1
InChIKeyQNEOUKYGYHRGQP-OUZREKFBSA-N
MW375.47 g/mol
LogP3.62
Rot. Bonds6

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

(2S)-2-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid (PubChem CID 39339728) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is (2S)-2-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
PubChem CID39339728
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name(2S)-2-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
SMILESO=C(O)[C@H](c1c[nH]c2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H25N3O2/c27-23(28)22(20-17-24-21-11-5-4-10-19(20)21)26-15-13-25(14-16-26)12-6-9-18-7-2-1-3-8-18/h1-11,17,22,24H,12-16H2,(H,27,28)/b9-6+/t22-/m0/s1
InChIKeyQNEOUKYGYHRGQP-OUZREKFBSA-N
XLogP3.62
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(6-chloro-1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 39334189
1-(1H-indol-3-yl)-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one
CID 3539661
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 42651044
2-(1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 42649273
2-(1H-indol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 42653100
3-[(S)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 51720106
3-[3-[(R)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
CID 51719461
(2S)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 29140242
(2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 29136747
[1-(1H-indole-3-carbonyl)azetidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 90511890
2-(1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid
CID 42656182
(2R)-2-(4-benzylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 29112289

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid?
The IUPAC name of (2S)-2-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid (CID 39339728) is (2S)-2-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid is O=C(O)[C@H](c1c[nH]c2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of (2S)-2-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid?
The InChIKey is QNEOUKYGYHRGQP-OUZREKFBSA-N. The full InChI is InChI=1S/C23H25N3O2/c27-23(28)22(20-17-24-21-11-5-4-10-19(20)21)26-15-13-25(14-16-26)12-6-9-18-7-2-1-3-8-18/h1-11,17,22,24H,12-16H2,(H,27,28)/b9-6+/t22-/m0/s1.
What are the key properties of (2S)-2-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid?
(2S)-2-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid has a molecular weight of 375.47 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 39339728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).