2-[4-[(1-methylindole-3-carbonyl)amino]oxan-4-yl]acetic acid

C17H20N2O4 — CID 119214944

IUPAC2-[4-[(1-methylindole-3-carbonyl)amino]oxan-4-yl]acetic acid
SMILESCn1cc(C(=O)NC2(CC(=O)O)CCOCC2)c2ccccc21
InChIInChI=1S/C17H20N2O4/c1-19-11-13(12-4-2-3-5-14(12)19)16(22)18-17(10-15(20)21)6-8-23-9-7-17/h2-5,11H,6-10H2,1H3,(H,18,22)(H,20,21)
InChIKeyDVPHTXROKVOMOC-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.93
Rot. Bonds4

About 2-[4-[(1-methylindole-3-carbonyl)amino]oxan-4-yl]acetic acid

2-[4-[(1-methylindole-3-carbonyl)amino]oxan-4-yl]acetic acid (PubChem CID 119214944) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[4-[(1-methylindole-3-carbonyl)amino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1-methylindole-3-carbonyl)amino]oxan-4-yl]acetic acid
PubChem CID119214944
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name2-[4-[(1-methylindole-3-carbonyl)amino]oxan-4-yl]acetic acid
SMILESCn1cc(C(=O)NC2(CC(=O)O)CCOCC2)c2ccccc21
InChIInChI=1S/C17H20N2O4/c1-19-11-13(12-4-2-3-5-14(12)19)16(22)18-17(10-15(20)21)6-8-23-9-7-17/h2-5,11H,6-10H2,1H3,(H,18,22)(H,20,21)
InChIKeyDVPHTXROKVOMOC-UHFFFAOYSA-N
XLogP1.93
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-hydroxyoxan-4-yl)methyl]-1-methylindole-3-carboxamide
CID 79037076
1-[(1-methylindole-3-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 120538552
2-[4-[(1,5-dimethylpyrrole-2-carbonyl)amino]oxan-4-yl]acetic acid
CID 99578340
2-[4-(indolizine-2-carbonylamino)oxan-4-yl]acetic acid
CID 99578301
2-[4-[(3-bromo-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid
CID 119215123
2-[4-[(4-ethylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119215520
1-methyl-N-phenylindole-3-carboxamide
CID 9038340
N-ethyl-1-methylindole-3-carboxamide
CID 25348690
2-[4-(3-phenylbutanoylamino)oxan-4-yl]acetic acid
CID 119214884
2-[4-(quinoxaline-2-carbonylamino)oxan-4-yl]acetic acid
CID 119214947
2-[1-[(1-methylindazole-3-carbonyl)amino]cyclobutyl]acetic acid
CID 103117029
[3-(hydroxymethyl)oxetan-3-yl]-(1-methylindol-3-yl)methanone
CID 116922589

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-methylindole-3-carbonyl)amino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[(1-methylindole-3-carbonyl)amino]oxan-4-yl]acetic acid (CID 119214944) is 2-[4-[(1-methylindole-3-carbonyl)amino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[(1-methylindole-3-carbonyl)amino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[(1-methylindole-3-carbonyl)amino]oxan-4-yl]acetic acid is Cn1cc(C(=O)NC2(CC(=O)O)CCOCC2)c2ccccc21.
What is the InChIKey of 2-[4-[(1-methylindole-3-carbonyl)amino]oxan-4-yl]acetic acid?
The InChIKey is DVPHTXROKVOMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-19-11-13(12-4-2-3-5-14(12)19)16(22)18-17(10-15(20)21)6-8-23-9-7-17/h2-5,11H,6-10H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 2-[4-[(1-methylindole-3-carbonyl)amino]oxan-4-yl]acetic acid?
2-[4-[(1-methylindole-3-carbonyl)amino]oxan-4-yl]acetic acid has a molecular weight of 316.36 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-methylindole-3-carbonyl)amino]oxan-4-yl]acetic acid is sourced from PubChem (CID 119214944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).