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

C28H28ClN3O4 — CID 1285524

IUPAC(2R,4S)-4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESO=C1N(CN2CCN(c3ccccc3)CC2)c2ccccc2[C@]12OC[C@H](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/t24-,28+/m0/s1
InChIKeyFTELGFDEWXNNLT-RBJSKKJNSA-N
MW506.00 g/mol
LogP4.11
Rot. Bonds6

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

(2R,4S)-4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one (PubChem CID 1285524) has the molecular formula C28H28ClN3O4 and a molecular weight of 506.00 g/mol. Its IUPAC name is (2R,4S)-4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2R,4S)-4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
PubChem CID1285524
Molecular FormulaC28H28ClN3O4
Molecular Weight506.00 g/mol
Exact Mass505.18
IUPAC Name(2R,4S)-4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESO=C1N(CN2CCN(c3ccccc3)CC2)c2ccccc2[C@]12OC[C@H](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/t24-,28+/m0/s1
InChIKeyFTELGFDEWXNNLT-RBJSKKJNSA-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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Related Compounds

4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 3534895
(2S,4S)-4-[(4-chlorophenoxy)methyl]-1'-(morpholin-4-ylmethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 1273808
(2R,4R)-4-[(4-chlorophenoxy)methyl]-1'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 1253453
1'-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]spiro[4,7-dihydro-1,3-dioxepine-2,3'-indole]-2'-one
CID 17138660
(2R,4R)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-4-(chloromethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 51629115
(2S,4R)-1'-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 7119312
4-(phenoxymethyl)spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one
CID 17368605
N-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-phenylpropanamide
CID 156638368
1'-(morpholin-4-ylmethyl)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-indole]-2'-one
CID 4187230
1-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3,3-diphenylpyrrolidine-2,5-dione
CID 71531907
1-[4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
CID 92852067
1-[4-[4-[[(2S,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
CID 14990305

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The IUPAC name of (2R,4S)-4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one (CID 1285524) is (2R,4S)-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 (2R,4S)-4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The canonical SMILES for (2R,4S)-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)c2ccccc2[C@]12OC[C@H](COc1ccc(Cl)cc1)O2.
What is the InChIKey of (2R,4S)-4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The InChIKey is FTELGFDEWXNNLT-RBJSKKJNSA-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/t24-,28+/m0/s1.
What are the key properties of (2R,4S)-4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
(2R,4S)-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 (2R,4S)-4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one is sourced from PubChem (CID 1285524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).