2-[5-(1-adamantyl)-1H-indol-3-yl]acetic acid

C20H23NO2 — CID 154703793

IUPAC2-[5-(1-adamantyl)-1H-indol-3-yl]acetic acid
SMILESO=C(O)Cc1c[nH]c2ccc(C34CC5CC(CC(C5)C3)C4)cc12
InChIInChI=1S/C20H23NO2/c22-19(23)6-15-11-21-18-2-1-16(7-17(15)18)20-8-12-3-13(9-20)5-14(4-12)10-20/h1-2,7,11-14,21H,3-6,8-10H2,(H,22,23)
InChIKeyYVLXUUNCRVEHPG-UHFFFAOYSA-N
MW309.41 g/mol
LogP4.26
Rot. Bonds3

About 2-[5-(1-adamantyl)-1H-indol-3-yl]acetic acid

2-[5-(1-adamantyl)-1H-indol-3-yl]acetic acid (PubChem CID 154703793) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-[5-(1-adamantyl)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(1-adamantyl)-1H-indol-3-yl]acetic acid
PubChem CID154703793
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name2-[5-(1-adamantyl)-1H-indol-3-yl]acetic acid
SMILESO=C(O)Cc1c[nH]c2ccc(C34CC5CC(CC(C5)C3)C4)cc12
InChIInChI=1S/C20H23NO2/c22-19(23)6-15-11-21-18-2-1-16(7-17(15)18)20-8-12-3-13(9-20)5-14(4-12)10-20/h1-2,7,11-14,21H,3-6,8-10H2,(H,22,23)
InChIKeyYVLXUUNCRVEHPG-UHFFFAOYSA-N
XLogP4.26
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-adamantyl)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-(1-adamantyl)-1H-indol-3-yl]acetic acid (CID 154703793) is 2-[5-(1-adamantyl)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(1-adamantyl)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-(1-adamantyl)-1H-indol-3-yl]acetic acid is O=C(O)Cc1c[nH]c2ccc(C34CC5CC(CC(C5)C3)C4)cc12.
What is the InChIKey of 2-[5-(1-adamantyl)-1H-indol-3-yl]acetic acid?
The InChIKey is YVLXUUNCRVEHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c22-19(23)6-15-11-21-18-2-1-16(7-17(15)18)20-8-12-3-13(9-20)5-14(4-12)10-20/h1-2,7,11-14,21H,3-6,8-10H2,(H,22,23).
What are the key properties of 2-[5-(1-adamantyl)-1H-indol-3-yl]acetic acid?
2-[5-(1-adamantyl)-1H-indol-3-yl]acetic acid has a molecular weight of 309.41 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-adamantyl)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 154703793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).