(3S)-1-[3-(4-chlorophenoxy)propyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one

C21H22ClNO4 — CID 7444699

IUPAC(3S)-1-[3-(4-chlorophenoxy)propyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one
SMILESCC(=O)C[C@@]1(O)C(=O)N(CCCOc2ccc(Cl)cc2)c2ccc(C)cc21
InChIInChI=1S/C21H22ClNO4/c1-14-4-9-19-18(12-14)21(26,13-15(2)24)20(25)23(19)10-3-11-27-17-7-5-16(22)6-8-17/h4-9,12,26H,3,10-11,13H2,1-2H3/t21-/m0/s1
InChIKeyFEGIWTVCOKWUFZ-NRFANRHFSA-N
MW387.86 g/mol
LogP3.63
Rot. Bonds7

About (3S)-1-[3-(4-chlorophenoxy)propyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one

(3S)-1-[3-(4-chlorophenoxy)propyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one (PubChem CID 7444699) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is (3S)-1-[3-(4-chlorophenoxy)propyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one.

Molecular Properties

Compound Name(3S)-1-[3-(4-chlorophenoxy)propyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one
PubChem CID7444699
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Name(3S)-1-[3-(4-chlorophenoxy)propyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one
SMILESCC(=O)C[C@@]1(O)C(=O)N(CCCOc2ccc(Cl)cc2)c2ccc(C)cc21
InChIInChI=1S/C21H22ClNO4/c1-14-4-9-19-18(12-14)21(26,13-15(2)24)20(25)23(19)10-3-11-27-17-7-5-16(22)6-8-17/h4-9,12,26H,3,10-11,13H2,1-2H3/t21-/m0/s1
InChIKeyFEGIWTVCOKWUFZ-NRFANRHFSA-N
XLogP3.63
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(4-chlorophenoxy)propyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one?
The IUPAC name of (3S)-1-[3-(4-chlorophenoxy)propyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one (CID 7444699) is (3S)-1-[3-(4-chlorophenoxy)propyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one.
What is the SMILES notation for (3S)-1-[3-(4-chlorophenoxy)propyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one?
The canonical SMILES for (3S)-1-[3-(4-chlorophenoxy)propyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one is CC(=O)C[C@@]1(O)C(=O)N(CCCOc2ccc(Cl)cc2)c2ccc(C)cc21.
What is the InChIKey of (3S)-1-[3-(4-chlorophenoxy)propyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one?
The InChIKey is FEGIWTVCOKWUFZ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22ClNO4/c1-14-4-9-19-18(12-14)21(26,13-15(2)24)20(25)23(19)10-3-11-27-17-7-5-16(22)6-8-17/h4-9,12,26H,3,10-11,13H2,1-2H3/t21-/m0/s1.
What are the key properties of (3S)-1-[3-(4-chlorophenoxy)propyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one?
(3S)-1-[3-(4-chlorophenoxy)propyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one has a molecular weight of 387.86 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(4-chlorophenoxy)propyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one is sourced from PubChem (CID 7444699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).