(2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid

C20H28N4O5 — CID 29140317

IUPAC(2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid
SMILESCOCCNC(=O)CN1CCN([C@H](C(=O)O)c2c[nH]c3c(OC)cccc23)CC1
InChIInChI=1S/C20H28N4O5/c1-28-11-6-21-17(25)13-23-7-9-24(10-8-23)19(20(26)27)15-12-22-18-14(15)4-3-5-16(18)29-2/h3-5,12,19,22H,6-11,13H2,1-2H3,(H,21,25)(H,26,27)/t19-/m0/s1
InChIKeyPYYFOCRJURWBLV-IBGZPJMESA-N
MW404.47 g/mol
LogP0.68
Rot. Bonds9

About (2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid

(2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid (PubChem CID 29140317) has the molecular formula C20H28N4O5 and a molecular weight of 404.47 g/mol. Its IUPAC name is (2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid
PubChem CID29140317
Molecular FormulaC20H28N4O5
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC Name(2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid
SMILESCOCCNC(=O)CN1CCN([C@H](C(=O)O)c2c[nH]c3c(OC)cccc23)CC1
InChIInChI=1S/C20H28N4O5/c1-28-11-6-21-17(25)13-23-7-9-24(10-8-23)19(20(26)27)15-12-22-18-14(15)4-3-5-16(18)29-2/h3-5,12,19,22H,6-11,13H2,1-2H3,(H,21,25)(H,26,27)/t19-/m0/s1
InChIKeyPYYFOCRJURWBLV-IBGZPJMESA-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

(2R)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 29139197
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(7-methoxy-1H-indol-3-yl)acetic acid
CID 29137217
(2S)-2-(7-methoxy-1H-indol-3-yl)-2-morpholin-4-ylacetic acid
CID 29126918
2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid
CID 42652964
(2R)-2-(7-methoxy-1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29136541
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 36851040
N-(2-methoxyethyl)-2-[4-[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 24507241
2-(7-methoxy-1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid
CID 42651675
N-(2-methoxyethyl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetamide
CID 31001505
(2S)-2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 39041298
(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-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 51632258

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid?
The IUPAC name of (2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid (CID 29140317) is (2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid.
What is the SMILES notation for (2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid?
The canonical SMILES for (2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid is COCCNC(=O)CN1CCN([C@H](C(=O)O)c2c[nH]c3c(OC)cccc23)CC1.
What is the InChIKey of (2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid?
The InChIKey is PYYFOCRJURWBLV-IBGZPJMESA-N. The full InChI is InChI=1S/C20H28N4O5/c1-28-11-6-21-17(25)13-23-7-9-24(10-8-23)19(20(26)27)15-12-22-18-14(15)4-3-5-16(18)29-2/h3-5,12,19,22H,6-11,13H2,1-2H3,(H,21,25)(H,26,27)/t19-/m0/s1.
What are the key properties of (2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid?
(2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(7-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 (2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 29140317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).