8-chloro-9-[3-(2-oxo-3H-indol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

C25H25ClN2O5S — CID 140534930

IUPAC8-chloro-9-[3-(2-oxo-3H-indol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3SCCCN2C(=O)Cc3ccccc32)O1
InChIInChI=1S/C25H25ClN2O5S/c26-19-7-6-18-17(10-11-27-15-25(18)32-22(30)8-9-23(31)33-25)24(19)34-13-3-12-28-20-5-2-1-4-16(20)14-21(28)29/h1-2,4-7,27H,3,8-15H2
InChIKeyOFZWWIAJZQCBJQ-UHFFFAOYSA-N
MW501.00 g/mol
LogP3.59
Rot. Bonds5

About 8-chloro-9-[3-(2-oxo-3H-indol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

8-chloro-9-[3-(2-oxo-3H-indol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140534930) has the molecular formula C25H25ClN2O5S and a molecular weight of 501.00 g/mol. Its IUPAC name is 8-chloro-9-[3-(2-oxo-3H-indol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name8-chloro-9-[3-(2-oxo-3H-indol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140534930
Molecular FormulaC25H25ClN2O5S
Molecular Weight501.00 g/mol
Exact Mass500.12
IUPAC Name8-chloro-9-[3-(2-oxo-3H-indol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3SCCCN2C(=O)Cc3ccccc32)O1
InChIInChI=1S/C25H25ClN2O5S/c26-19-7-6-18-17(10-11-27-15-25(18)32-22(30)8-9-23(31)33-25)24(19)34-13-3-12-28-20-5-2-1-4-16(20)14-21(28)29/h1-2,4-7,27H,3,8-15H2
InChIKeyOFZWWIAJZQCBJQ-UHFFFAOYSA-N
XLogP3.59
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.00
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-chloro-9-[3-(2-oxo-3H-indol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-9-[3-(2-oxo-3H-indol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The IUPAC name of 8-chloro-9-[3-(2-oxo-3H-indol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140534930) is 8-chloro-9-[3-(2-oxo-3H-indol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.
What is the SMILES notation for 8-chloro-9-[3-(2-oxo-3H-indol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The canonical SMILES for 8-chloro-9-[3-(2-oxo-3H-indol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is O=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3SCCCN2C(=O)Cc3ccccc32)O1.
What is the InChIKey of 8-chloro-9-[3-(2-oxo-3H-indol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is OFZWWIAJZQCBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O5S/c26-19-7-6-18-17(10-11-27-15-25(18)32-22(30)8-9-23(31)33-25)24(19)34-13-3-12-28-20-5-2-1-4-16(20)14-21(28)29/h1-2,4-7,27H,3,8-15H2.
What are the key properties of 8-chloro-9-[3-(2-oxo-3H-indol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-[3-(2-oxo-3H-indol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 501.00 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-[3-(2-oxo-3H-indol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140534930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).