4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one

C28H28ClN3O4 — CID 3534895

IUPAC4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESO=C1N(CN2CCN(c3ccccc3)CC2)c2ccccc2C12OCC(COc1ccc(Cl)cc1)O2
InChIInChI=1S/C28H28ClN3O4/c29-21-10-12-23(13-11-21)34-18-24-19-35-28(36-24)25-8-4-5-9-26(25)32(27(28)33)20-30-14-16-31(17-15-30)22-6-2-1-3-7-22/h1-13,24H,14-20H2
InChIKeyFTELGFDEWXNNLT-UHFFFAOYSA-N
MW506.00 g/mol
LogP4.11
Rot. Bonds6

About 4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one

4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one (PubChem CID 3534895) has the molecular formula C28H28ClN3O4 and a molecular weight of 506.00 g/mol. Its IUPAC name is 4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
PubChem CID3534895
Molecular FormulaC28H28ClN3O4
Molecular Weight506.00 g/mol
Exact Mass505.18
IUPAC Name4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESO=C1N(CN2CCN(c3ccccc3)CC2)c2ccccc2C12OCC(COc1ccc(Cl)cc1)O2
InChIInChI=1S/C28H28ClN3O4/c29-21-10-12-23(13-11-21)34-18-24-19-35-28(36-24)25-8-4-5-9-26(25)32(27(28)33)20-30-14-16-31(17-15-30)22-6-2-1-3-7-22/h1-13,24H,14-20H2
InChIKeyFTELGFDEWXNNLT-UHFFFAOYSA-N
XLogP4.11
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.00
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The IUPAC name of 4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one (CID 3534895) is 4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one.
What is the SMILES notation for 4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The canonical SMILES for 4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one is O=C1N(CN2CCN(c3ccccc3)CC2)c2ccccc2C12OCC(COc1ccc(Cl)cc1)O2.
What is the InChIKey of 4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The InChIKey is FTELGFDEWXNNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O4/c29-21-10-12-23(13-11-21)34-18-24-19-35-28(36-24)25-8-4-5-9-26(25)32(27(28)33)20-30-14-16-31(17-15-30)22-6-2-1-3-7-22/h1-13,24H,14-20H2.
What are the key properties of 4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one has a molecular weight of 506.00 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one is sourced from PubChem (CID 3534895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).