9-methoxy-11,11b-dimethylspiro[1,2,5,6-tetrahydrobenzo[a]carbazole-3,2'-1,3-dithiolane]

C21H25NOS2 — CID 59676113

IUPAC9-methoxy-11,11b-dimethylspiro[1,2,5,6-tetrahydrobenzo[a]carbazole-3,2'-1,3-dithiolane]
SMILESCOc1ccc2c3c(n(C)c2c1)C1(C)CCC2(C=C1CC3)SCCS2
InChIInChI=1S/C21H25NOS2/c1-20-8-9-21(24-10-11-25-21)13-14(20)4-6-17-16-7-5-15(23-3)12-18(16)22(2)19(17)20/h5,7,12-13H,4,6,8-11H2,1-3H3
InChIKeyLSFPFTWHTVXTCK-UHFFFAOYSA-N
MW371.57 g/mol
LogP5.29
Rot. Bonds1

About 9-methoxy-11,11b-dimethylspiro[1,2,5,6-tetrahydrobenzo[a]carbazole-3,2'-1,3-dithiolane]

9-methoxy-11,11b-dimethylspiro[1,2,5,6-tetrahydrobenzo[a]carbazole-3,2'-1,3-dithiolane] (PubChem CID 59676113) has the molecular formula C21H25NOS2 and a molecular weight of 371.57 g/mol. Its IUPAC name is 9-methoxy-11,11b-dimethylspiro[1,2,5,6-tetrahydrobenzo[a]carbazole-3,2'-1,3-dithiolane].

Molecular Properties

Compound Name9-methoxy-11,11b-dimethylspiro[1,2,5,6-tetrahydrobenzo[a]carbazole-3,2'-1,3-dithiolane]
PubChem CID59676113
Molecular FormulaC21H25NOS2
Molecular Weight371.57 g/mol
Exact Mass371.14
IUPAC Name9-methoxy-11,11b-dimethylspiro[1,2,5,6-tetrahydrobenzo[a]carbazole-3,2'-1,3-dithiolane]
SMILESCOc1ccc2c3c(n(C)c2c1)C1(C)CCC2(C=C1CC3)SCCS2
InChIInChI=1S/C21H25NOS2/c1-20-8-9-21(24-10-11-25-21)13-14(20)4-6-17-16-7-5-15(23-3)12-18(16)22(2)19(17)20/h5,7,12-13H,4,6,8-11H2,1-3H3
InChIKeyLSFPFTWHTVXTCK-UHFFFAOYSA-N
XLogP5.29
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.57
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-methoxy-11,11b-dimethylspiro[1,2,5,6-tetrahydrobenzo[a]carbazole-3,2'-1,3-dithiolane] with MolForge

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Related Compounds

9-methoxy-11,11b-dimethyl-1,2,5,6-tetrahydrobenzo[a]carbazole-3,3-dithiol
CID 89042110
8-methoxy-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
CID 154694313
3,8-dimethoxy-5-methylphenanthridin-6-one
CID 164597930
3,4,7-trimethoxy-1-methylquinolin-2-one
CID 20676861
7-methoxy-N,9-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine
CID 84631533
7-methoxy-N,9-dimethyl-1,2,3,4-tetrahydrocarbazol-2-amine
CID 84631551
3,7-dimethoxy-9-methylpyrido[3,4-b]indole
CID 90455764
4-hydroxy-3,7-dimethoxy-1-methylquinolin-2-one
CID 54737447
9-methoxy-2,2,6-trimethyl-3,4-dihydropyrano[3,2-c]quinolin-5-one
CID 10492487
6-methoxy-10-methyl-1,2-dihydroacridin-9-one
CID 134892334
methyl 6-methoxy-4-methylfuro[3,2-b]indole-2-carboxylate
CID 132587331
7-methoxy-9-methylcarbazole-2-carbonitrile
CID 10847401

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-11,11b-dimethylspiro[1,2,5,6-tetrahydrobenzo[a]carbazole-3,2'-1,3-dithiolane]?
The IUPAC name of 9-methoxy-11,11b-dimethylspiro[1,2,5,6-tetrahydrobenzo[a]carbazole-3,2'-1,3-dithiolane] (CID 59676113) is 9-methoxy-11,11b-dimethylspiro[1,2,5,6-tetrahydrobenzo[a]carbazole-3,2'-1,3-dithiolane].
What is the SMILES notation for 9-methoxy-11,11b-dimethylspiro[1,2,5,6-tetrahydrobenzo[a]carbazole-3,2'-1,3-dithiolane]?
The canonical SMILES for 9-methoxy-11,11b-dimethylspiro[1,2,5,6-tetrahydrobenzo[a]carbazole-3,2'-1,3-dithiolane] is COc1ccc2c3c(n(C)c2c1)C1(C)CCC2(C=C1CC3)SCCS2.
What is the InChIKey of 9-methoxy-11,11b-dimethylspiro[1,2,5,6-tetrahydrobenzo[a]carbazole-3,2'-1,3-dithiolane]?
The InChIKey is LSFPFTWHTVXTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NOS2/c1-20-8-9-21(24-10-11-25-21)13-14(20)4-6-17-16-7-5-15(23-3)12-18(16)22(2)19(17)20/h5,7,12-13H,4,6,8-11H2,1-3H3.
What are the key properties of 9-methoxy-11,11b-dimethylspiro[1,2,5,6-tetrahydrobenzo[a]carbazole-3,2'-1,3-dithiolane]?
9-methoxy-11,11b-dimethylspiro[1,2,5,6-tetrahydrobenzo[a]carbazole-3,2'-1,3-dithiolane] has a molecular weight of 371.57 g/mol, XLogP of 5.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-11,11b-dimethylspiro[1,2,5,6-tetrahydrobenzo[a]carbazole-3,2'-1,3-dithiolane] is sourced from PubChem (CID 59676113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).