2-[3-[4-(1H-indole-3-carbonyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid

C23H25N3O4 — CID 22399232

IUPAC2-[3-[4-(1H-indole-3-carbonyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cccc(N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)c1)C(=O)O
InChIInChI=1S/C23H25N3O4/c1-23(2,22(28)29)30-17-7-5-6-16(14-17)25-10-12-26(13-11-25)21(27)19-15-24-20-9-4-3-8-18(19)20/h3-9,14-15,24H,10-13H2,1-2H3,(H,28,29)
InChIKeyMXNDFUFOSQJADQ-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.37
Rot. Bonds5

About 2-[3-[4-(1H-indole-3-carbonyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid

2-[3-[4-(1H-indole-3-carbonyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid (PubChem CID 22399232) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[3-[4-(1H-indole-3-carbonyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[4-(1H-indole-3-carbonyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid
PubChem CID22399232
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name2-[3-[4-(1H-indole-3-carbonyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cccc(N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)c1)C(=O)O
InChIInChI=1S/C23H25N3O4/c1-23(2,22(28)29)30-17-7-5-6-16(14-17)25-10-12-26(13-11-25)21(27)19-15-24-20-9-4-3-8-18(19)20/h3-9,14-15,24H,10-13H2,1-2H3,(H,28,29)
InChIKeyMXNDFUFOSQJADQ-UHFFFAOYSA-N
XLogP3.37
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[3-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenoxy]propanoic acid
CID 22399105
(6-methoxy-1H-indol-3-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 113206568
1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110803979
2-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoate
CID 22399430
(5-methoxy-1H-indol-3-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 113206035
1H-indol-3-yl-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90517017
1H-indol-3-yl(morpholin-4-yl)methanone
CID 1481812
1-(1H-indole-3-carbonyl)azetidine-3-carboxylic acid
CID 71300283
(2,5-dimethyl-1H-pyrrol-3-yl)-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816742
2-[3-[4-(naphthalene-1-carbonyl)piperazin-1-yl]phenoxy]acetic acid
CID 22399413
1H-indol-3-yl-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 86188477
5-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-5-oxopentanoic acid
CID 29132484

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1H-indole-3-carbonyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[4-(1H-indole-3-carbonyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid (CID 22399232) is 2-[3-[4-(1H-indole-3-carbonyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[4-(1H-indole-3-carbonyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[4-(1H-indole-3-carbonyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1cccc(N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)c1)C(=O)O.
What is the InChIKey of 2-[3-[4-(1H-indole-3-carbonyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid?
The InChIKey is MXNDFUFOSQJADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-23(2,22(28)29)30-17-7-5-6-16(14-17)25-10-12-26(13-11-25)21(27)19-15-24-20-9-4-3-8-18(19)20/h3-9,14-15,24H,10-13H2,1-2H3,(H,28,29).
What are the key properties of 2-[3-[4-(1H-indole-3-carbonyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid?
2-[3-[4-(1H-indole-3-carbonyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid has a molecular weight of 407.47 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1H-indole-3-carbonyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 22399232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).