(2R)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetic acid

C21H28N4O3 — CID 29140537

IUPAC(2R)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetic acid
SMILESCc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(CC(=O)N4CCCC4)CC3)c2c1
InChIInChI=1S/C21H28N4O3/c1-15-4-5-18-16(12-15)17(13-22-18)20(21(27)28)25-10-8-23(9-11-25)14-19(26)24-6-2-3-7-24/h4-5,12-13,20,22H,2-3,6-11,14H2,1H3,(H,27,28)/t20-/m1/s1
InChIKeyCXOMLESZGRRISC-HXUWFJFHSA-N
MW384.48 g/mol
LogP1.84
Rot. Bonds5

About (2R)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetic acid

(2R)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetic acid (PubChem CID 29140537) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is (2R)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetic acid
PubChem CID29140537
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name(2R)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetic acid
SMILESCc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(CC(=O)N4CCCC4)CC3)c2c1
InChIInChI=1S/C21H28N4O3/c1-15-4-5-18-16(12-15)17(13-22-18)20(21(27)28)25-10-8-23(9-11-25)14-19(26)24-6-2-3-7-24/h4-5,12-13,20,22H,2-3,6-11,14H2,1H3,(H,27,28)/t20-/m1/s1
InChIKeyCXOMLESZGRRISC-HXUWFJFHSA-N
XLogP1.84
TPSA79.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Launch Full Analysis

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
(2S)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
CID 29136216
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methyl-1H-indol-3-yl)acetic acid
CID 42651309
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 42651044
(2S)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
CID 29140768
2-(4-benzhydrylpiperazin-1-yl)-2-(5-methyl-1H-indol-3-yl)acetic acid
CID 42652496
2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
CID 45492375
(2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 29130129
2-(5-chloro-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
CID 42651358
2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42650374
2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45493793
2-(5-chloro-1H-indol-3-yl)-2-piperidin-1-ylacetic acid
CID 42650356

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetic acid?
The IUPAC name of (2R)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetic acid (CID 29140537) is (2R)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetic acid is Cc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(CC(=O)N4CCCC4)CC3)c2c1.
What is the InChIKey of (2R)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetic acid?
The InChIKey is CXOMLESZGRRISC-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-15-4-5-18-16(12-15)17(13-22-18)20(21(27)28)25-10-8-23(9-11-25)14-19(26)24-6-2-3-7-24/h4-5,12-13,20,22H,2-3,6-11,14H2,1H3,(H,27,28)/t20-/m1/s1.
What are the key properties of (2R)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetic acid?
(2R)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetic acid has a molecular weight of 384.48 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 29140537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).