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

C27H29ClN2O5S — CID 140534802

IUPAC8-chloro-9-[3-(3,3-dimethyl-2-oxoindol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESCC1(C)C(=O)N(CCCSc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)c2ccccc21
InChIInChI=1S/C27H29ClN2O5S/c1-26(2)19-6-3-4-7-21(19)30(25(26)33)14-5-15-36-24-17-12-13-29-16-27(18(17)8-9-20(24)28)34-22(31)10-11-23(32)35-27/h3-4,6-9,29H,5,10-16H2,1-2H3
InChIKeyZWYSPNPDROWNJP-UHFFFAOYSA-N
MW529.06 g/mol
LogP4.33
Rot. Bonds5

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

8-chloro-9-[3-(3,3-dimethyl-2-oxoindol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140534802) has the molecular formula C27H29ClN2O5S and a molecular weight of 529.06 g/mol. Its IUPAC name is 8-chloro-9-[3-(3,3-dimethyl-2-oxoindol-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-(3,3-dimethyl-2-oxoindol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140534802
Molecular FormulaC27H29ClN2O5S
Molecular Weight529.06 g/mol
Exact Mass528.15
IUPAC Name8-chloro-9-[3-(3,3-dimethyl-2-oxoindol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESCC1(C)C(=O)N(CCCSc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)c2ccccc21
InChIInChI=1S/C27H29ClN2O5S/c1-26(2)19-6-3-4-7-21(19)30(25(26)33)14-5-15-36-24-17-12-13-29-16-27(18(17)8-9-20(24)28)34-22(31)10-11-23(32)35-27/h3-4,6-9,29H,5,10-16H2,1-2H3
InChIKeyZWYSPNPDROWNJP-UHFFFAOYSA-N
XLogP4.33
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.06
LogP ≤ 54.33
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-(3,3-dimethyl-2-oxoindol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-9-[3-(3,3-dimethyl-2-oxoindol-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-(3,3-dimethyl-2-oxoindol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140534802) is 8-chloro-9-[3-(3,3-dimethyl-2-oxoindol-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-(3,3-dimethyl-2-oxoindol-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-(3,3-dimethyl-2-oxoindol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is CC1(C)C(=O)N(CCCSc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)c2ccccc21.
What is the InChIKey of 8-chloro-9-[3-(3,3-dimethyl-2-oxoindol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is ZWYSPNPDROWNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O5S/c1-26(2)19-6-3-4-7-21(19)30(25(26)33)14-5-15-36-24-17-12-13-29-16-27(18(17)8-9-20(24)28)34-22(31)10-11-23(32)35-27/h3-4,6-9,29H,5,10-16H2,1-2H3.
What are the key properties of 8-chloro-9-[3-(3,3-dimethyl-2-oxoindol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-[3-(3,3-dimethyl-2-oxoindol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 529.06 g/mol, XLogP of 4.33, 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-(3,3-dimethyl-2-oxoindol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140534802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).