2-[4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]oxan-4-yl]acetic acid

C18H22N2O4 — CID 119215017

IUPAC2-[4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]oxan-4-yl]acetic acid
SMILESCc1cccc2c(CC(=O)NC3(CC(=O)O)CCOCC3)c[nH]c12
InChIInChI=1S/C18H22N2O4/c1-12-3-2-4-14-13(11-19-17(12)14)9-15(21)20-18(10-16(22)23)5-7-24-8-6-18/h2-4,11,19H,5-10H2,1H3,(H,20,21)(H,22,23)
InChIKeyLXEXMMZESQNFDR-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.16
Rot. Bonds5

About 2-[4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]oxan-4-yl]acetic acid

2-[4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]oxan-4-yl]acetic acid (PubChem CID 119215017) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-[4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]oxan-4-yl]acetic acid
PubChem CID119215017
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name2-[4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]oxan-4-yl]acetic acid
SMILESCc1cccc2c(CC(=O)NC3(CC(=O)O)CCOCC3)c[nH]c12
InChIInChI=1S/C18H22N2O4/c1-12-3-2-4-14-13(11-19-17(12)14)9-15(21)20-18(10-16(22)23)5-7-24-8-6-18/h2-4,11,19H,5-10H2,1H3,(H,20,21)(H,22,23)
InChIKeyLXEXMMZESQNFDR-UHFFFAOYSA-N
XLogP2.16
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]oxan-4-yl]acetic acid (CID 119215017) is 2-[4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]oxan-4-yl]acetic acid is Cc1cccc2c(CC(=O)NC3(CC(=O)O)CCOCC3)c[nH]c12.
What is the InChIKey of 2-[4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]oxan-4-yl]acetic acid?
The InChIKey is LXEXMMZESQNFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-12-3-2-4-14-13(11-19-17(12)14)9-15(21)20-18(10-16(22)23)5-7-24-8-6-18/h2-4,11,19H,5-10H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]oxan-4-yl]acetic acid?
2-[4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]oxan-4-yl]acetic acid has a molecular weight of 330.38 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]oxan-4-yl]acetic acid is sourced from PubChem (CID 119215017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).