3,6-dibromo-9-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazole

C21H25Br2N3 — CID 71454485

IUPAC3,6-dibromo-9-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazole
SMILESC[C@H]1CN(CCCn2c3ccc(Br)cc3c3cc(Br)ccc32)C[C@H](C)N1
InChIInChI=1S/C21H25Br2N3/c1-14-12-25(13-15(2)24-14)8-3-9-26-20-6-4-16(22)10-18(20)19-11-17(23)5-7-21(19)26/h4-7,10-11,14-15,24H,3,8-9,12-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyZFYKCNUOELWCKS-GJZGRUSLSA-N
MW479.26 g/mol
LogP5.39
Rot. Bonds4

About 3,6-dibromo-9-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazole

3,6-dibromo-9-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazole (PubChem CID 71454485) has the molecular formula C21H25Br2N3 and a molecular weight of 479.26 g/mol. Its IUPAC name is 3,6-dibromo-9-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazole.

Molecular Properties

Compound Name3,6-dibromo-9-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazole
PubChem CID71454485
Molecular FormulaC21H25Br2N3
Molecular Weight479.26 g/mol
Exact Mass477.04
IUPAC Name3,6-dibromo-9-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazole
SMILESC[C@H]1CN(CCCn2c3ccc(Br)cc3c3cc(Br)ccc32)C[C@H](C)N1
InChIInChI=1S/C21H25Br2N3/c1-14-12-25(13-15(2)24-14)8-3-9-26-20-6-4-16(22)10-18(20)19-11-17(23)5-7-21(19)26/h4-7,10-11,14-15,24H,3,8-9,12-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyZFYKCNUOELWCKS-GJZGRUSLSA-N
XLogP5.39
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.26
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6-dibromo-9-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazole?
The IUPAC name of 3,6-dibromo-9-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazole (CID 71454485) is 3,6-dibromo-9-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazole.
What is the SMILES notation for 3,6-dibromo-9-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazole?
The canonical SMILES for 3,6-dibromo-9-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazole is C[C@H]1CN(CCCn2c3ccc(Br)cc3c3cc(Br)ccc32)C[C@H](C)N1.
What is the InChIKey of 3,6-dibromo-9-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazole?
The InChIKey is ZFYKCNUOELWCKS-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H25Br2N3/c1-14-12-25(13-15(2)24-14)8-3-9-26-20-6-4-16(22)10-18(20)19-11-17(23)5-7-21(19)26/h4-7,10-11,14-15,24H,3,8-9,12-13H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of 3,6-dibromo-9-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazole?
3,6-dibromo-9-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazole has a molecular weight of 479.26 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-9-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazole is sourced from PubChem (CID 71454485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).