(3aR,10cR)-8-bromo-2-methyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;9-bromo-2-methyl-6H-pyrrolo[3,4-c]carbazole

C30H28Br2N4 — CID 70286440

IUPAC(3aR,10cR)-8-bromo-2-methyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;9-bromo-2-methyl-6H-pyrrolo[3,4-c]carbazole
SMILESCN1C[C@@H]2CCc3[nH]c4cc(Br)ccc4c3[C@@H]2C1.Cn1cc2ccc3[nH]c4ccc(Br)cc4c3c2c1
InChIInChI=1S/C15H17BrN2.C15H11BrN2/c1-18-7-9-2-5-13-15(12(9)8-18)11-4-3-10(16)6-14(11)17-13;1-18-7-9-2-4-14-15(12(9)8-18)11-6-10(16)3-5-13(11)17-14/h3-4,6,9,12,17H,2,5,7-8H2,1H3;2-8,17H,1H3/t9-,12+;/m0./s1
InChIKeyZOZXHYRKICRZHG-PKKHVXKMSA-N
MW604.39 g/mol
LogP8.10
Rot. Bonds

About (3aR,10cR)-8-bromo-2-methyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;9-bromo-2-methyl-6H-pyrrolo[3,4-c]carbazole

(3aR,10cR)-8-bromo-2-methyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;9-bromo-2-methyl-6H-pyrrolo[3,4-c]carbazole (PubChem CID 70286440) has the molecular formula C30H28Br2N4 and a molecular weight of 604.39 g/mol. Its IUPAC name is (3aR,10cR)-8-bromo-2-methyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;9-bromo-2-methyl-6H-pyrrolo[3,4-c]carbazole.

Molecular Properties

Compound Name(3aR,10cR)-8-bromo-2-methyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;9-bromo-2-methyl-6H-pyrrolo[3,4-c]carbazole
PubChem CID70286440
Molecular FormulaC30H28Br2N4
Molecular Weight604.39 g/mol
Exact Mass602.07
IUPAC Name(3aR,10cR)-8-bromo-2-methyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;9-bromo-2-methyl-6H-pyrrolo[3,4-c]carbazole
SMILESCN1C[C@@H]2CCc3[nH]c4cc(Br)ccc4c3[C@@H]2C1.Cn1cc2ccc3[nH]c4ccc(Br)cc4c3c2c1
InChIInChI=1S/C15H17BrN2.C15H11BrN2/c1-18-7-9-2-5-13-15(12(9)8-18)11-4-3-10(16)6-14(11)17-13;1-18-7-9-2-4-14-15(12(9)8-18)11-6-10(16)3-5-13(11)17-14/h3-4,6,9,12,17H,2,5,7-8H2,1H3;2-8,17H,1H3/t9-,12+;/m0./s1
InChIKeyZOZXHYRKICRZHG-PKKHVXKMSA-N
XLogP8.10
TPSA39.75 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.39
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,10cR)-8-bromo-2-methyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;9-bromo-2-methyl-6H-pyrrolo[3,4-c]carbazole?
The IUPAC name of (3aR,10cR)-8-bromo-2-methyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;9-bromo-2-methyl-6H-pyrrolo[3,4-c]carbazole (CID 70286440) is (3aR,10cR)-8-bromo-2-methyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;9-bromo-2-methyl-6H-pyrrolo[3,4-c]carbazole.
What is the SMILES notation for (3aR,10cR)-8-bromo-2-methyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;9-bromo-2-methyl-6H-pyrrolo[3,4-c]carbazole?
The canonical SMILES for (3aR,10cR)-8-bromo-2-methyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;9-bromo-2-methyl-6H-pyrrolo[3,4-c]carbazole is CN1C[C@@H]2CCc3[nH]c4cc(Br)ccc4c3[C@@H]2C1.Cn1cc2ccc3[nH]c4ccc(Br)cc4c3c2c1.
What is the InChIKey of (3aR,10cR)-8-bromo-2-methyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;9-bromo-2-methyl-6H-pyrrolo[3,4-c]carbazole?
The InChIKey is ZOZXHYRKICRZHG-PKKHVXKMSA-N. The full InChI is InChI=1S/C15H17BrN2.C15H11BrN2/c1-18-7-9-2-5-13-15(12(9)8-18)11-4-3-10(16)6-14(11)17-13;1-18-7-9-2-4-14-15(12(9)8-18)11-6-10(16)3-5-13(11)17-14/h3-4,6,9,12,17H,2,5,7-8H2,1H3;2-8,17H,1H3/t9-,12+;/m0./s1.
What are the key properties of (3aR,10cR)-8-bromo-2-methyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;9-bromo-2-methyl-6H-pyrrolo[3,4-c]carbazole?
(3aR,10cR)-8-bromo-2-methyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;9-bromo-2-methyl-6H-pyrrolo[3,4-c]carbazole has a molecular weight of 604.39 g/mol, XLogP of 8.10, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10cR)-8-bromo-2-methyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;9-bromo-2-methyl-6H-pyrrolo[3,4-c]carbazole is sourced from PubChem (CID 70286440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).