2-(2-methyl-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid

C20H27N3O4 — CID 42650021

IUPAC2-(2-methyl-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
SMILESCc1[nH]c2ccccc2c1C(C(=O)O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H27N3O4/c1-13-16(14-7-5-6-8-15(14)21-13)17(18(24)25)22-9-11-23(12-10-22)19(26)27-20(2,3)4/h5-8,17,21H,9-12H2,1-4H3,(H,24,25)
InChIKeyCIVNGBFKJPJLBG-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.15
Rot. Bonds3

About 2-(2-methyl-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid

2-(2-methyl-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid (PubChem CID 42650021) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 2-(2-methyl-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(2-methyl-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
PubChem CID42650021
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name2-(2-methyl-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
SMILESCc1[nH]c2ccccc2c1C(C(=O)O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H27N3O4/c1-13-16(14-7-5-6-8-15(14)21-13)17(18(24)25)22-9-11-23(12-10-22)19(26)27-20(2,3)4/h5-8,17,21H,9-12H2,1-4H3,(H,24,25)
InChIKeyCIVNGBFKJPJLBG-UHFFFAOYSA-N
XLogP3.15
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid
CID 42535984
(2R)-2-(2-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
CID 29132189
2-(2-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 2762218
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-naphthalen-2-ylacetic acid
CID 2762256
tert-butyl 3-[(2-methyl-1H-indol-3-yl)sulfanyl]azetidine-1-carboxylate
CID 135034855
tert-butyl 4-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)piperazine-1-carboxylate
CID 60587742
(2R)-2-(2-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 7146111
2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)acetic acid
CID 42649468
tert-butyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 60587797
(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 7009980
2-(6-bromo-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 42650667
(E,2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-phenylbut-3-enoic acid
CID 7146137

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-(2-methyl-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid (CID 42650021) is 2-(2-methyl-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-(2-methyl-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-(2-methyl-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid is Cc1[nH]c2ccccc2c1C(C(=O)O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 2-(2-methyl-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid?
The InChIKey is CIVNGBFKJPJLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-13-16(14-7-5-6-8-15(14)21-13)17(18(24)25)22-9-11-23(12-10-22)19(26)27-20(2,3)4/h5-8,17,21H,9-12H2,1-4H3,(H,24,25).
What are the key properties of 2-(2-methyl-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid?
2-(2-methyl-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid has a molecular weight of 373.45 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 42650021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).