4,7-dichloro-3-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]-3-(2-oxopropyl)indol-2-one

C23H25Cl2NO4 — CID 18888598

IUPAC4,7-dichloro-3-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]-3-(2-oxopropyl)indol-2-one
SMILESCC(=O)CC1(O)C(=O)N(Cc2ccc(OCCC(C)C)cc2)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C23H25Cl2NO4/c1-14(2)10-11-30-17-6-4-16(5-7-17)13-26-21-19(25)9-8-18(24)20(21)23(29,22(26)28)12-15(3)27/h4-9,14,29H,10-13H2,1-3H3
InChIKeyZVQYBJBETIEELQ-UHFFFAOYSA-N
MW450.36 g/mol
LogP5.13
Rot. Bonds8

About 4,7-dichloro-3-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]-3-(2-oxopropyl)indol-2-one

4,7-dichloro-3-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]-3-(2-oxopropyl)indol-2-one (PubChem CID 18888598) has the molecular formula C23H25Cl2NO4 and a molecular weight of 450.36 g/mol. Its IUPAC name is 4,7-dichloro-3-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]-3-(2-oxopropyl)indol-2-one.

Molecular Properties

Compound Name4,7-dichloro-3-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]-3-(2-oxopropyl)indol-2-one
PubChem CID18888598
Molecular FormulaC23H25Cl2NO4
Molecular Weight450.36 g/mol
Exact Mass449.12
IUPAC Name4,7-dichloro-3-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]-3-(2-oxopropyl)indol-2-one
SMILESCC(=O)CC1(O)C(=O)N(Cc2ccc(OCCC(C)C)cc2)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C23H25Cl2NO4/c1-14(2)10-11-30-17-6-4-16(5-7-17)13-26-21-19(25)9-8-18(24)20(21)23(29,22(26)28)12-15(3)27/h4-9,14,29H,10-13H2,1-3H3
InChIKeyZVQYBJBETIEELQ-UHFFFAOYSA-N
XLogP5.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.36
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,7-dichloro-1-[(4-hexoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 18888600
(3R)-4,7-dichloro-1-[(2-ethoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 7444837
4',7'-dichloro-1'-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 18889732
1-[(4-butoxy-3-methoxyphenyl)methyl]-6,7-dichloro-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 18888667
1-[(4-hexoxyphenyl)methyl]-3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)indol-2-one
CID 18888365
3-hydroxy-4,7-dimethyl-1-[(4-methylphenyl)methyl]-3-(2-oxopropyl)indol-2-one
CID 18888423
N-[(5S)-4-acetyl-7'-methyl-1'-[[4-(3-methylbutoxy)phenyl]methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 41280961
(3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-7-methyl-3-(2-oxopropyl)indol-2-one
CID 51921804
6,7-dichloro-3-hydroxy-1-[3-(4-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one
CID 18888687
5-chloro-1-[(4-ethoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 6499685
2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride
CID 118157824
1'-[[4-(3-methylbutoxy)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 18884260

Frequently Asked Questions

What is the IUPAC name of 4,7-dichloro-3-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]-3-(2-oxopropyl)indol-2-one?
The IUPAC name of 4,7-dichloro-3-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]-3-(2-oxopropyl)indol-2-one (CID 18888598) is 4,7-dichloro-3-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]-3-(2-oxopropyl)indol-2-one.
What is the SMILES notation for 4,7-dichloro-3-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]-3-(2-oxopropyl)indol-2-one?
The canonical SMILES for 4,7-dichloro-3-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]-3-(2-oxopropyl)indol-2-one is CC(=O)CC1(O)C(=O)N(Cc2ccc(OCCC(C)C)cc2)c2c(Cl)ccc(Cl)c21.
What is the InChIKey of 4,7-dichloro-3-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]-3-(2-oxopropyl)indol-2-one?
The InChIKey is ZVQYBJBETIEELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2NO4/c1-14(2)10-11-30-17-6-4-16(5-7-17)13-26-21-19(25)9-8-18(24)20(21)23(29,22(26)28)12-15(3)27/h4-9,14,29H,10-13H2,1-3H3.
What are the key properties of 4,7-dichloro-3-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]-3-(2-oxopropyl)indol-2-one?
4,7-dichloro-3-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]-3-(2-oxopropyl)indol-2-one has a molecular weight of 450.36 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-3-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]-3-(2-oxopropyl)indol-2-one is sourced from PubChem (CID 18888598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).