5-bromo-3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-1H-indole

C17H22BrN3 — CID 66243530

IUPAC5-bromo-3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-1H-indole
SMILESCC1(C)C2CNCC2CN1Cc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C17H22BrN3/c1-17(2)15-8-19-6-12(15)10-21(17)9-11-7-20-16-4-3-13(18)5-14(11)16/h3-5,7,12,15,19-20H,6,8-10H2,1-2H3
InChIKeyGTEXZMCZWWHZOJ-UHFFFAOYSA-N
MW348.29 g/mol
LogP3.36
Rot. Bonds2

About 5-bromo-3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-1H-indole

5-bromo-3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-1H-indole (PubChem CID 66243530) has the molecular formula C17H22BrN3 and a molecular weight of 348.29 g/mol. Its IUPAC name is 5-bromo-3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-1H-indole.

Molecular Properties

Compound Name5-bromo-3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-1H-indole
PubChem CID66243530
Molecular FormulaC17H22BrN3
Molecular Weight348.29 g/mol
Exact Mass347.10
IUPAC Name5-bromo-3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-1H-indole
SMILESCC1(C)C2CNCC2CN1Cc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C17H22BrN3/c1-17(2)15-8-19-6-12(15)10-21(17)9-11-7-20-16-4-3-13(18)5-14(11)16/h3-5,7,12,15,19-20H,6,8-10H2,1-2H3
InChIKeyGTEXZMCZWWHZOJ-UHFFFAOYSA-N
XLogP3.36
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-1H-indole?
The IUPAC name of 5-bromo-3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-1H-indole (CID 66243530) is 5-bromo-3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-1H-indole.
What is the SMILES notation for 5-bromo-3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-1H-indole?
The canonical SMILES for 5-bromo-3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-1H-indole is CC1(C)C2CNCC2CN1Cc1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-1H-indole?
The InChIKey is GTEXZMCZWWHZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3/c1-17(2)15-8-19-6-12(15)10-21(17)9-11-7-20-16-4-3-13(18)5-14(11)16/h3-5,7,12,15,19-20H,6,8-10H2,1-2H3.
What are the key properties of 5-bromo-3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-1H-indole?
5-bromo-3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-1H-indole has a molecular weight of 348.29 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-1H-indole is sourced from PubChem (CID 66243530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).