6,7-dichloro-3-hydroxy-3-(2-oxopropyl)-1-[(2-pentoxyphenyl)methyl]indol-2-one

C23H25Cl2NO4 — CID 18888654

IUPAC6,7-dichloro-3-hydroxy-3-(2-oxopropyl)-1-[(2-pentoxyphenyl)methyl]indol-2-one
SMILESCCCCCOc1ccccc1CN1C(=O)C(O)(CC(C)=O)c2ccc(Cl)c(Cl)c21
InChIInChI=1S/C23H25Cl2NO4/c1-3-4-7-12-30-19-9-6-5-8-16(19)14-26-21-17(10-11-18(24)20(21)25)23(29,22(26)28)13-15(2)27/h5-6,8-11,29H,3-4,7,12-14H2,1-2H3
InChIKeyAVSSGGOZWWHCRX-UHFFFAOYSA-N
MW450.36 g/mol
LogP5.28
Rot. Bonds9

About 6,7-dichloro-3-hydroxy-3-(2-oxopropyl)-1-[(2-pentoxyphenyl)methyl]indol-2-one

6,7-dichloro-3-hydroxy-3-(2-oxopropyl)-1-[(2-pentoxyphenyl)methyl]indol-2-one (PubChem CID 18888654) has the molecular formula C23H25Cl2NO4 and a molecular weight of 450.36 g/mol. Its IUPAC name is 6,7-dichloro-3-hydroxy-3-(2-oxopropyl)-1-[(2-pentoxyphenyl)methyl]indol-2-one.

Molecular Properties

Compound Name6,7-dichloro-3-hydroxy-3-(2-oxopropyl)-1-[(2-pentoxyphenyl)methyl]indol-2-one
PubChem CID18888654
Molecular FormulaC23H25Cl2NO4
Molecular Weight450.36 g/mol
Exact Mass449.12
IUPAC Name6,7-dichloro-3-hydroxy-3-(2-oxopropyl)-1-[(2-pentoxyphenyl)methyl]indol-2-one
SMILESCCCCCOc1ccccc1CN1C(=O)C(O)(CC(C)=O)c2ccc(Cl)c(Cl)c21
InChIInChI=1S/C23H25Cl2NO4/c1-3-4-7-12-30-19-9-6-5-8-16(19)14-26-21-17(10-11-18(24)20(21)25)23(29,22(26)28)13-15(2)27/h5-6,8-11,29H,3-4,7,12-14H2,1-2H3
InChIKeyAVSSGGOZWWHCRX-UHFFFAOYSA-N
XLogP5.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.36
LogP ≤ 55.28
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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Related Compounds

1-[(4-butoxy-3-methoxyphenyl)methyl]-6,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 18888667
(3R)-4,7-dichloro-1-[(2-ethoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 7444837
6,7-dichloro-3-hydroxy-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one
CID 18888687
1-[(2-ethoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 6499592
(3R)-3-hydroxy-7-methyl-3-(2-oxopropyl)-1-[(2-prop-2-enoxyphenyl)methyl]indol-2-one
CID 41254791
7-chloro-3-hydroxy-1-[3-(2-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one
CID 18888558
4,7-dichloro-1-[(4-hexoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 18888600
7-chloro-3-hydroxy-1-octyl-3-(2-oxopropyl)indol-2-one
CID 18888515
6',7'-dichloro-1'-[(2-prop-2-enoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 18889582
1-[(4-hexoxyphenyl)methyl]-3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)indol-2-one
CID 18888365
1'-[(2-butoxyphenyl)methyl]-7'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 18884320
(3S)-1-[3-(2,4-dichlorophenoxy)propyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 7444610

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-3-hydroxy-3-(2-oxopropyl)-1-[(2-pentoxyphenyl)methyl]indol-2-one?
The IUPAC name of 6,7-dichloro-3-hydroxy-3-(2-oxopropyl)-1-[(2-pentoxyphenyl)methyl]indol-2-one (CID 18888654) is 6,7-dichloro-3-hydroxy-3-(2-oxopropyl)-1-[(2-pentoxyphenyl)methyl]indol-2-one.
What is the SMILES notation for 6,7-dichloro-3-hydroxy-3-(2-oxopropyl)-1-[(2-pentoxyphenyl)methyl]indol-2-one?
The canonical SMILES for 6,7-dichloro-3-hydroxy-3-(2-oxopropyl)-1-[(2-pentoxyphenyl)methyl]indol-2-one is CCCCCOc1ccccc1CN1C(=O)C(O)(CC(C)=O)c2ccc(Cl)c(Cl)c21.
What is the InChIKey of 6,7-dichloro-3-hydroxy-3-(2-oxopropyl)-1-[(2-pentoxyphenyl)methyl]indol-2-one?
The InChIKey is AVSSGGOZWWHCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2NO4/c1-3-4-7-12-30-19-9-6-5-8-16(19)14-26-21-17(10-11-18(24)20(21)25)23(29,22(26)28)13-15(2)27/h5-6,8-11,29H,3-4,7,12-14H2,1-2H3.
What are the key properties of 6,7-dichloro-3-hydroxy-3-(2-oxopropyl)-1-[(2-pentoxyphenyl)methyl]indol-2-one?
6,7-dichloro-3-hydroxy-3-(2-oxopropyl)-1-[(2-pentoxyphenyl)methyl]indol-2-one has a molecular weight of 450.36 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-3-hydroxy-3-(2-oxopropyl)-1-[(2-pentoxyphenyl)methyl]indol-2-one is sourced from PubChem (CID 18888654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).