(3S)-3-[2-(1-adamantyl)-2-oxoethyl]-4,6-dichloro-3-hydroxy-1H-indol-2-one

C20H21Cl2NO3 — CID 7529325

IUPAC(3S)-3-[2-(1-adamantyl)-2-oxoethyl]-4,6-dichloro-3-hydroxy-1H-indol-2-one
SMILESO=C(C[C@@]1(O)C(=O)Nc2cc(Cl)cc(Cl)c21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H21Cl2NO3/c21-13-4-14(22)17-15(5-13)23-18(25)20(17,26)9-16(24)19-6-10-1-11(7-19)3-12(2-10)8-19/h4-5,10-12,26H,1-3,6-9H2,(H,23,25)/t10?,11?,12?,19?,20-/m0/s1
InChIKeyLMLQTJBZTFAFEP-GEKIZBAUSA-N
MW394.30 g/mol
LogP4.31
Rot. Bonds3

About (3S)-3-[2-(1-adamantyl)-2-oxoethyl]-4,6-dichloro-3-hydroxy-1H-indol-2-one

(3S)-3-[2-(1-adamantyl)-2-oxoethyl]-4,6-dichloro-3-hydroxy-1H-indol-2-one (PubChem CID 7529325) has the molecular formula C20H21Cl2NO3 and a molecular weight of 394.30 g/mol. Its IUPAC name is (3S)-3-[2-(1-adamantyl)-2-oxoethyl]-4,6-dichloro-3-hydroxy-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-[2-(1-adamantyl)-2-oxoethyl]-4,6-dichloro-3-hydroxy-1H-indol-2-one
PubChem CID7529325
Molecular FormulaC20H21Cl2NO3
Molecular Weight394.30 g/mol
Exact Mass393.09
IUPAC Name(3S)-3-[2-(1-adamantyl)-2-oxoethyl]-4,6-dichloro-3-hydroxy-1H-indol-2-one
SMILESO=C(C[C@@]1(O)C(=O)Nc2cc(Cl)cc(Cl)c21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H21Cl2NO3/c21-13-4-14(22)17-15(5-13)23-18(25)20(17,26)9-16(24)19-6-10-1-11(7-19)3-12(2-10)8-19/h4-5,10-12,26H,1-3,6-9H2,(H,23,25)/t10?,11?,12?,19?,20-/m0/s1
InChIKeyLMLQTJBZTFAFEP-GEKIZBAUSA-N
XLogP4.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(1-adamantyl)-2-oxoethyl]-4,6-dichloro-3-hydroxy-1H-indol-2-one?
The IUPAC name of (3S)-3-[2-(1-adamantyl)-2-oxoethyl]-4,6-dichloro-3-hydroxy-1H-indol-2-one (CID 7529325) is (3S)-3-[2-(1-adamantyl)-2-oxoethyl]-4,6-dichloro-3-hydroxy-1H-indol-2-one.
What is the SMILES notation for (3S)-3-[2-(1-adamantyl)-2-oxoethyl]-4,6-dichloro-3-hydroxy-1H-indol-2-one?
The canonical SMILES for (3S)-3-[2-(1-adamantyl)-2-oxoethyl]-4,6-dichloro-3-hydroxy-1H-indol-2-one is O=C(C[C@@]1(O)C(=O)Nc2cc(Cl)cc(Cl)c21)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (3S)-3-[2-(1-adamantyl)-2-oxoethyl]-4,6-dichloro-3-hydroxy-1H-indol-2-one?
The InChIKey is LMLQTJBZTFAFEP-GEKIZBAUSA-N. The full InChI is InChI=1S/C20H21Cl2NO3/c21-13-4-14(22)17-15(5-13)23-18(25)20(17,26)9-16(24)19-6-10-1-11(7-19)3-12(2-10)8-19/h4-5,10-12,26H,1-3,6-9H2,(H,23,25)/t10?,11?,12?,19?,20-/m0/s1.
What are the key properties of (3S)-3-[2-(1-adamantyl)-2-oxoethyl]-4,6-dichloro-3-hydroxy-1H-indol-2-one?
(3S)-3-[2-(1-adamantyl)-2-oxoethyl]-4,6-dichloro-3-hydroxy-1H-indol-2-one has a molecular weight of 394.30 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(1-adamantyl)-2-oxoethyl]-4,6-dichloro-3-hydroxy-1H-indol-2-one is sourced from PubChem (CID 7529325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).