(2R)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid

C20H28N4O5 — CID 29139197

IUPAC(2R)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
SMILESCOCCNC(=O)CN1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(OC)cc23)CC1
InChIInChI=1S/C20H28N4O5/c1-28-10-5-21-18(25)13-23-6-8-24(9-7-23)19(20(26)27)16-12-22-17-4-3-14(29-2)11-15(16)17/h3-4,11-12,19,22H,5-10,13H2,1-2H3,(H,21,25)(H,26,27)/t19-/m1/s1
InChIKeySWFDUZRMOXEXCU-LJQANCHMSA-N
MW404.47 g/mol
LogP0.68
Rot. Bonds9

About (2R)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid

(2R)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid (PubChem CID 29139197) has the molecular formula C20H28N4O5 and a molecular weight of 404.47 g/mol. Its IUPAC name is (2R)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
PubChem CID29139197
Molecular FormulaC20H28N4O5
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC Name(2R)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
SMILESCOCCNC(=O)CN1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(OC)cc23)CC1
InChIInChI=1S/C20H28N4O5/c1-28-10-5-21-18(25)13-23-6-8-24(9-7-23)19(20(26)27)16-12-22-17-4-3-14(29-2)11-15(16)17/h3-4,11-12,19,22H,5-10,13H2,1-2H3,(H,21,25)(H,26,27)/t19-/m1/s1
InChIKeySWFDUZRMOXEXCU-LJQANCHMSA-N
XLogP0.68
TPSA107.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 29137086
(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 29132596
(2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid
CID 29140317
(2S)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
CID 29140768
(2R)-2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 39043538
2-(4-ethoxycarbonylpiperazin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42650234
(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 29131018
2-(5-methoxy-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
CID 42654637
(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29131719
2-(4-benzylpiperidin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42651859
2-[4-(3-chlorophenyl)piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42652099
(2S)-2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 39041298

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid?
The IUPAC name of (2R)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid (CID 29139197) is (2R)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid.
What is the SMILES notation for (2R)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid?
The canonical SMILES for (2R)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid is COCCNC(=O)CN1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(OC)cc23)CC1.
What is the InChIKey of (2R)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid?
The InChIKey is SWFDUZRMOXEXCU-LJQANCHMSA-N. The full InChI is InChI=1S/C20H28N4O5/c1-28-10-5-21-18(25)13-23-6-8-24(9-7-23)19(20(26)27)16-12-22-17-4-3-14(29-2)11-15(16)17/h3-4,11-12,19,22H,5-10,13H2,1-2H3,(H,21,25)(H,26,27)/t19-/m1/s1.
What are the key properties of (2R)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid?
(2R)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid has a molecular weight of 404.47 g/mol, XLogP of 0.68, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 29139197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).