(2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid

C18H23N3O4S — CID 29136000

IUPAC(2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
SMILESO=C(O)[C@@H](c1c[nH]c2ccccc12)N1CCN([C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H23N3O4S/c22-18(23)17(15-11-19-16-4-2-1-3-14(15)16)21-8-6-20(7-9-21)13-5-10-26(24,25)12-13/h1-4,11,13,17,19H,5-10,12H2,(H,22,23)/t13-,17+/m0/s1
InChIKeyHHNVUPPKPJDIPA-SUMWQHHRSA-N
MW377.47 g/mol
LogP1.10
Rot. Bonds4

About (2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid

(2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid (PubChem CID 29136000) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is (2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
PubChem CID29136000
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name(2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
SMILESO=C(O)[C@@H](c1c[nH]c2ccccc12)N1CCN([C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H23N3O4S/c22-18(23)17(15-11-19-16-4-2-1-3-14(15)16)21-8-6-20(7-9-21)13-5-10-26(24,25)12-13/h1-4,11,13,17,19H,5-10,12H2,(H,22,23)/t13-,17+/m0/s1
InChIKeyHHNVUPPKPJDIPA-SUMWQHHRSA-N
XLogP1.10
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 42652402
(2R)-2-(5-chloro-1H-indol-3-yl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetic acid
CID 29131902
2-(5-bromo-1H-indol-3-yl)-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetic acid
CID 42652049
4-[[3-[(S)-carboxy-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 39047715
(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
CID 32618855
(2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
CID 32618864
2-(1H-indol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 42653100
N-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-1H-indole-3-carboxamide
CID 122245618
1-[carboxy(1H-indol-3-yl)methyl]piperidine-3-carboxylic acid
CID 42649452
2-(1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 42649273
(2S)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 29140242
3-[3-[(R)-carboxy-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
CID 51721337

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid?
The IUPAC name of (2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid (CID 29136000) is (2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid.
What is the SMILES notation for (2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid?
The canonical SMILES for (2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid is O=C(O)[C@@H](c1c[nH]c2ccccc12)N1CCN([C@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of (2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid?
The InChIKey is HHNVUPPKPJDIPA-SUMWQHHRSA-N. The full InChI is InChI=1S/C18H23N3O4S/c22-18(23)17(15-11-19-16-4-2-1-3-14(15)16)21-8-6-20(7-9-21)13-5-10-26(24,25)12-13/h1-4,11,13,17,19H,5-10,12H2,(H,22,23)/t13-,17+/m0/s1.
What are the key properties of (2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid?
(2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid has a molecular weight of 377.47 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid is sourced from PubChem (CID 29136000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).