(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid

C17H20FN3O4 — CID 42581936

IUPAC(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid
SMILESCCOC(=O)N1CCN([C@@H](C(=O)O)c2c[nH]c3cc(F)ccc23)CC1
InChIInChI=1S/C17H20FN3O4/c1-2-25-17(24)21-7-5-20(6-8-21)15(16(22)23)13-10-19-14-9-11(18)3-4-12(13)14/h3-4,9-10,15,19H,2,5-8H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyJHHDIQMBCDLNJR-OAHLLOKOSA-N
MW349.36 g/mol
LogP2.21
Rot. Bonds4

About (2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid

(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid (PubChem CID 42581936) has the molecular formula C17H20FN3O4 and a molecular weight of 349.36 g/mol. Its IUPAC name is (2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid
PubChem CID42581936
Molecular FormulaC17H20FN3O4
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid
SMILESCCOC(=O)N1CCN([C@@H](C(=O)O)c2c[nH]c3cc(F)ccc23)CC1
InChIInChI=1S/C17H20FN3O4/c1-2-25-17(24)21-7-5-20(6-8-21)15(16(22)23)13-10-19-14-9-11(18)3-4-12(13)14/h3-4,9-10,15,19H,2,5-8H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyJHHDIQMBCDLNJR-OAHLLOKOSA-N
XLogP2.21
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 29128233
2-(4-ethoxycarbonylpiperazin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42650234
(2S)-2-(6-fluoro-1H-indol-3-yl)-2-morpholin-4-ylacetic acid
CID 29126778
(2R)-2-(4-benzylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 29112289
2-(6-fluoro-1H-indol-3-yl)-2-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]acetic acid
CID 42654987
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(7-methoxy-1H-indol-3-yl)acetic acid
CID 29137217
2-(5-benzamido-1H-indol-3-yl)-2-(4-ethoxycarbonylpiperazin-1-yl)acetic acid
CID 42654626
2-(6-fluoro-1H-indol-3-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 42652475
2-(6-bromo-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 42650667
ethyl 2-(6-fluoro-1H-indol-3-yl)-2-hydroxyacetate
CID 115073267
(2R)-2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 39340993
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 42652263

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid?
The IUPAC name of (2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid (CID 42581936) is (2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid.
What is the SMILES notation for (2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid?
The canonical SMILES for (2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid is CCOC(=O)N1CCN([C@@H](C(=O)O)c2c[nH]c3cc(F)ccc23)CC1.
What is the InChIKey of (2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid?
The InChIKey is JHHDIQMBCDLNJR-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20FN3O4/c1-2-25-17(24)21-7-5-20(6-8-21)15(16(22)23)13-10-19-14-9-11(18)3-4-12(13)14/h3-4,9-10,15,19H,2,5-8H2,1H3,(H,22,23)/t15-/m1/s1.
What are the key properties of (2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid?
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid has a molecular weight of 349.36 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 42581936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).