4',7'-dichloro-1'-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one

C23H25Cl2NO5 — CID 18889732

IUPAC4',7'-dichloro-1'-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESCOc1cc(CN2C(=O)C3(OCCO3)c3c(Cl)ccc(Cl)c32)ccc1OCCC(C)C
InChIInChI=1S/C23H25Cl2NO5/c1-14(2)8-9-29-18-7-4-15(12-19(18)28-3)13-26-21-17(25)6-5-16(24)20(21)23(22(26)27)30-10-11-31-23/h4-7,12,14H,8-11,13H2,1-3H3
InChIKeyHEFSVAOZRPUTBW-UHFFFAOYSA-N
MW466.36 g/mol
LogP5.17
Rot. Bonds7

About 4',7'-dichloro-1'-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one

4',7'-dichloro-1'-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one (PubChem CID 18889732) has the molecular formula C23H25Cl2NO5 and a molecular weight of 466.36 g/mol. Its IUPAC name is 4',7'-dichloro-1'-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name4',7'-dichloro-1'-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
PubChem CID18889732
Molecular FormulaC23H25Cl2NO5
Molecular Weight466.36 g/mol
Exact Mass465.11
IUPAC Name4',7'-dichloro-1'-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESCOc1cc(CN2C(=O)C3(OCCO3)c3c(Cl)ccc(Cl)c32)ccc1OCCC(C)C
InChIInChI=1S/C23H25Cl2NO5/c1-14(2)8-9-29-18-7-4-15(12-19(18)28-3)13-26-21-17(25)6-5-16(24)20(21)23(22(26)27)30-10-11-31-23/h4-7,12,14H,8-11,13H2,1-3H3
InChIKeyHEFSVAOZRPUTBW-UHFFFAOYSA-N
XLogP5.17
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.36
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4',7'-dichloro-1'-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The IUPAC name of 4',7'-dichloro-1'-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one (CID 18889732) is 4',7'-dichloro-1'-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one.
What is the SMILES notation for 4',7'-dichloro-1'-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The canonical SMILES for 4',7'-dichloro-1'-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one is COc1cc(CN2C(=O)C3(OCCO3)c3c(Cl)ccc(Cl)c32)ccc1OCCC(C)C.
What is the InChIKey of 4',7'-dichloro-1'-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The InChIKey is HEFSVAOZRPUTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2NO5/c1-14(2)8-9-29-18-7-4-15(12-19(18)28-3)13-26-21-17(25)6-5-16(24)20(21)23(22(26)27)30-10-11-31-23/h4-7,12,14H,8-11,13H2,1-3H3.
What are the key properties of 4',7'-dichloro-1'-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
4',7'-dichloro-1'-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one has a molecular weight of 466.36 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4',7'-dichloro-1'-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one is sourced from PubChem (CID 18889732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).