2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid

C24H31N5O4 — CID 45494478

IUPAC2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
SMILESCc1noc(C)c1CN1CCN(C(C(=O)O)c2c[nH]c3cc(NC(=O)C(C)C)ccc23)CC1
InChIInChI=1S/C24H31N5O4/c1-14(2)23(30)26-17-5-6-18-19(12-25-21(18)11-17)22(24(31)32)29-9-7-28(8-10-29)13-20-15(3)27-33-16(20)4/h5-6,11-12,14,22,25H,7-10,13H2,1-4H3,(H,26,30)(H,31,32)
InChIKeyUUVTXUPUADWDNT-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.31
Rot. Bonds7

About 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid

2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid (PubChem CID 45494478) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
PubChem CID45494478
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Name2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
SMILESCc1noc(C)c1CN1CCN(C(C(=O)O)c2c[nH]c3cc(NC(=O)C(C)C)ccc23)CC1
InChIInChI=1S/C24H31N5O4/c1-14(2)23(30)26-17-5-6-18-19(12-25-21(18)11-17)22(24(31)32)29-9-7-28(8-10-29)13-20-15(3)27-33-16(20)4/h5-6,11-12,14,22,25H,7-10,13H2,1-4H3,(H,26,30)(H,31,32)
InChIKeyUUVTXUPUADWDNT-UHFFFAOYSA-N
XLogP3.31
TPSA114.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid (CID 45494478) is 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid is Cc1noc(C)c1CN1CCN(C(C(=O)O)c2c[nH]c3cc(NC(=O)C(C)C)ccc23)CC1.
What is the InChIKey of 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?
The InChIKey is UUVTXUPUADWDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-14(2)23(30)26-17-5-6-18-19(12-25-21(18)11-17)22(24(31)32)29-9-7-28(8-10-29)13-20-15(3)27-33-16(20)4/h5-6,11-12,14,22,25H,7-10,13H2,1-4H3,(H,26,30)(H,31,32).
What are the key properties of 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid has a molecular weight of 453.54 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 45494478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).