3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one

C24H28ClN3O3 — CID 11704888

IUPAC3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccccc2C1CCCCN1CCN(c2cc(Cl)cc3c2OCCO3)CC1
InChIInChI=1S/C24H28ClN3O3/c25-17-15-21(23-22(16-17)30-13-14-31-23)28-11-9-27(10-12-28)8-4-3-6-19-18-5-1-2-7-20(18)26-24(19)29/h1-2,5,7,15-16,19H,3-4,6,8-14H2,(H,26,29)
InChIKeyNJGAZQPNWKVRDS-UHFFFAOYSA-N
MW441.96 g/mol
LogP4.14
Rot. Bonds6

About 3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one

3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one (PubChem CID 11704888) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is 3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one
PubChem CID11704888
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccccc2C1CCCCN1CCN(c2cc(Cl)cc3c2OCCO3)CC1
InChIInChI=1S/C24H28ClN3O3/c25-17-15-21(23-22(16-17)30-13-14-31-23)28-11-9-27(10-12-28)8-4-3-6-19-18-5-1-2-7-20(18)26-24(19)29/h1-2,5,7,15-16,19H,3-4,6,8-14H2,(H,26,29)
InChIKeyNJGAZQPNWKVRDS-UHFFFAOYSA-N
XLogP4.14
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one?
The IUPAC name of 3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one (CID 11704888) is 3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one is O=C1Nc2ccccc2C1CCCCN1CCN(c2cc(Cl)cc3c2OCCO3)CC1.
What is the InChIKey of 3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one?
The InChIKey is NJGAZQPNWKVRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c25-17-15-21(23-22(16-17)30-13-14-31-23)28-11-9-27(10-12-28)8-4-3-6-19-18-5-1-2-7-20(18)26-24(19)29/h1-2,5,7,15-16,19H,3-4,6,8-14H2,(H,26,29).
What are the key properties of 3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one?
3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one has a molecular weight of 441.96 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 11704888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).