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

C27H29ClN2O5S — CID 140534826

IUPAC8-chloro-9-[3-(3,3-dimethyl-2-oxo-1H-indol-5-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESCC1(C)C(=O)Nc2ccc(CCCSc3c(Cl)ccc4c3CCNCC43OC(=O)CCC(=O)O3)cc21
InChIInChI=1S/C27H29ClN2O5S/c1-26(2)19-14-16(5-8-21(19)30-25(26)33)4-3-13-36-24-17-11-12-29-15-27(18(17)6-7-20(24)28)34-22(31)9-10-23(32)35-27/h5-8,14,29H,3-4,9-13,15H2,1-2H3,(H,30,33)
InChIKeyRAVIENMMTUOLPC-UHFFFAOYSA-N
MW529.06 g/mol
LogP4.47
Rot. Bonds5

About 8-chloro-9-[3-(3,3-dimethyl-2-oxo-1H-indol-5-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-oxo-1H-indol-5-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140534826) 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-oxo-1H-indol-5-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-oxo-1H-indol-5-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140534826
Molecular FormulaC27H29ClN2O5S
Molecular Weight529.06 g/mol
Exact Mass528.15
IUPAC Name8-chloro-9-[3-(3,3-dimethyl-2-oxo-1H-indol-5-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESCC1(C)C(=O)Nc2ccc(CCCSc3c(Cl)ccc4c3CCNCC43OC(=O)CCC(=O)O3)cc21
InChIInChI=1S/C27H29ClN2O5S/c1-26(2)19-14-16(5-8-21(19)30-25(26)33)4-3-13-36-24-17-11-12-29-15-27(18(17)6-7-20(24)28)34-22(31)9-10-23(32)35-27/h5-8,14,29H,3-4,9-13,15H2,1-2H3,(H,30,33)
InChIKeyRAVIENMMTUOLPC-UHFFFAOYSA-N
XLogP4.47
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.06
LogP ≤ 54.47
H-Bond Donors ≤ 52
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-oxo-1H-indol-5-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-(3,3-dimethyl-2-oxo-1H-indol-5-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-oxo-1H-indol-5-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140534826) is 8-chloro-9-[3-(3,3-dimethyl-2-oxo-1H-indol-5-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-oxo-1H-indol-5-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-oxo-1H-indol-5-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is CC1(C)C(=O)Nc2ccc(CCCSc3c(Cl)ccc4c3CCNCC43OC(=O)CCC(=O)O3)cc21.
What is the InChIKey of 8-chloro-9-[3-(3,3-dimethyl-2-oxo-1H-indol-5-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is RAVIENMMTUOLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O5S/c1-26(2)19-14-16(5-8-21(19)30-25(26)33)4-3-13-36-24-17-11-12-29-15-27(18(17)6-7-20(24)28)34-22(31)9-10-23(32)35-27/h5-8,14,29H,3-4,9-13,15H2,1-2H3,(H,30,33).
What are the key properties of 8-chloro-9-[3-(3,3-dimethyl-2-oxo-1H-indol-5-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-oxo-1H-indol-5-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 4.47, 5 rotatable bonds, 2 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-oxo-1H-indol-5-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140534826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).