8-chloro-9-[2-(3,3-dimethyl-2-oxoindol-1-yl)ethylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

C26H27ClN2O5S — CID 140534849

IUPAC8-chloro-9-[2-(3,3-dimethyl-2-oxoindol-1-yl)ethylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESCC1(C)C(=O)N(CCSc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)c2ccccc21
InChIInChI=1S/C26H27ClN2O5S/c1-25(2)18-5-3-4-6-20(18)29(24(25)32)13-14-35-23-16-11-12-28-15-26(17(16)7-8-19(23)27)33-21(30)9-10-22(31)34-26/h3-8,28H,9-15H2,1-2H3
InChIKeyUVCYUWUPISGOLE-UHFFFAOYSA-N
MW515.03 g/mol
LogP3.94
Rot. Bonds4

About 8-chloro-9-[2-(3,3-dimethyl-2-oxoindol-1-yl)ethylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

8-chloro-9-[2-(3,3-dimethyl-2-oxoindol-1-yl)ethylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140534849) has the molecular formula C26H27ClN2O5S and a molecular weight of 515.03 g/mol. Its IUPAC name is 8-chloro-9-[2-(3,3-dimethyl-2-oxoindol-1-yl)ethylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name8-chloro-9-[2-(3,3-dimethyl-2-oxoindol-1-yl)ethylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140534849
Molecular FormulaC26H27ClN2O5S
Molecular Weight515.03 g/mol
Exact Mass514.13
IUPAC Name8-chloro-9-[2-(3,3-dimethyl-2-oxoindol-1-yl)ethylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESCC1(C)C(=O)N(CCSc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)c2ccccc21
InChIInChI=1S/C26H27ClN2O5S/c1-25(2)18-5-3-4-6-20(18)29(24(25)32)13-14-35-23-16-11-12-28-15-26(17(16)7-8-19(23)27)33-21(30)9-10-22(31)34-26/h3-8,28H,9-15H2,1-2H3
InChIKeyUVCYUWUPISGOLE-UHFFFAOYSA-N
XLogP3.94
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.03
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-chloro-9-[2-(3,3-dimethyl-2-oxoindol-1-yl)ethylsulfanyl]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-[2-(3,3-dimethyl-2-oxoindol-1-yl)ethylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The IUPAC name of 8-chloro-9-[2-(3,3-dimethyl-2-oxoindol-1-yl)ethylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140534849) is 8-chloro-9-[2-(3,3-dimethyl-2-oxoindol-1-yl)ethylsulfanyl]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-[2-(3,3-dimethyl-2-oxoindol-1-yl)ethylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The canonical SMILES for 8-chloro-9-[2-(3,3-dimethyl-2-oxoindol-1-yl)ethylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is CC1(C)C(=O)N(CCSc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)c2ccccc21.
What is the InChIKey of 8-chloro-9-[2-(3,3-dimethyl-2-oxoindol-1-yl)ethylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is UVCYUWUPISGOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O5S/c1-25(2)18-5-3-4-6-20(18)29(24(25)32)13-14-35-23-16-11-12-28-15-26(17(16)7-8-19(23)27)33-21(30)9-10-22(31)34-26/h3-8,28H,9-15H2,1-2H3.
What are the key properties of 8-chloro-9-[2-(3,3-dimethyl-2-oxoindol-1-yl)ethylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-[2-(3,3-dimethyl-2-oxoindol-1-yl)ethylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 515.03 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-[2-(3,3-dimethyl-2-oxoindol-1-yl)ethylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140534849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).