2-[[3-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]acetic acid

C15H17NO5 — CID 59909911

IUPAC2-[[3-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]acetic acid
SMILESCOC(=O)[C@@H](C)Cc1c[nH]c2ccc(OCC(=O)O)cc12
InChIInChI=1S/C15H17NO5/c1-9(15(19)20-2)5-10-7-16-13-4-3-11(6-12(10)13)21-8-14(17)18/h3-4,6-7,9,16H,5,8H2,1-2H3,(H,17,18)/t9-/m0/s1
InChIKeyXJKQMBQKVFNQIY-VIFPVBQESA-N
MW291.30 g/mol
LogP1.98
Rot. Bonds6

About 2-[[3-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]acetic acid

2-[[3-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]acetic acid (PubChem CID 59909911) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 2-[[3-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[3-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]acetic acid
PubChem CID59909911
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name2-[[3-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]acetic acid
SMILESCOC(=O)[C@@H](C)Cc1c[nH]c2ccc(OCC(=O)O)cc12
InChIInChI=1S/C15H17NO5/c1-9(15(19)20-2)5-10-7-16-13-4-3-11(6-12(10)13)21-8-14(17)18/h3-4,6-7,9,16H,5,8H2,1-2H3,(H,17,18)/t9-/m0/s1
InChIKeyXJKQMBQKVFNQIY-VIFPVBQESA-N
XLogP1.98
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(5-hydroxy-1H-indol-3-yl)-2-methylpropanoate
CID 66819072
(2S)-3-[5-(2-oxopropoxy)-1H-indol-3-yl]-2-(propan-2-ylamino)propanoic acid
CID 70794815
methyl 2-amino-3-[5-(2-methoxyethoxy)-1H-indol-3-yl]propanoate
CID 123770984
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
2-[3-[2-[5-(carboxymethoxy)-1H-indol-3-yl]ethyl]-1H-indol-5-yl]acetic acid
CID 91257622
methyl (2R)-2-(methoxycarbonylamino)-3-(5-methoxy-1H-indol-3-yl)propanoate
CID 59079811
(2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid
CID 131887373
(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 175665456
2-[3-methyl-4-[[3-(2-methylpropyl)-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenoxy]acetic acid
CID 22669490
3-[1-(5-methoxy-1H-indol-3-yl)propan-2-yl-methylamino]propanoic acid
CID 84751647
methyl 2-[(5-hydroperoxy-1H-indol-3-yl)methyl]pentanoate
CID 87973015
2-(5-butoxy-1H-indol-3-yl)acetic acid;methyl 2-(5-butoxy-1H-indol-3-yl)acetate
CID 158449887

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[3-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]acetic acid (CID 59909911) is 2-[[3-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[3-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[3-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]acetic acid is COC(=O)[C@@H](C)Cc1c[nH]c2ccc(OCC(=O)O)cc12.
What is the InChIKey of 2-[[3-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]acetic acid?
The InChIKey is XJKQMBQKVFNQIY-VIFPVBQESA-N. The full InChI is InChI=1S/C15H17NO5/c1-9(15(19)20-2)5-10-7-16-13-4-3-11(6-12(10)13)21-8-14(17)18/h3-4,6-7,9,16H,5,8H2,1-2H3,(H,17,18)/t9-/m0/s1.
What are the key properties of 2-[[3-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]acetic acid?
2-[[3-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]acetic acid has a molecular weight of 291.30 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]acetic acid is sourced from PubChem (CID 59909911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).