5,7-dibromo-3-[(1S)-cyclohex-2-en-1-yl]-1-methyl-2-phenylindole

C84H76Br8N4 — CID 139125384

IUPAC5,7-dibromo-3-[(1S)-cyclohex-2-en-1-yl]-1-methyl-2-phenylindole
SMILESCn1c(-c2ccccc2)c([C@@H]2C=CCCC2)c2cc(Br)cc(Br)c21.Cn1c(-c2ccccc2)c([C@@H]2C=CCCC2)c2cc(Br)cc(Br)c21.Cn1c(-c2ccccc2)c([C@@H]2C=CCCC2)c2cc(Br)cc(Br)c21.Cn1c(-c2ccccc2)c([C@@H]2C=CCCC2)c2cc(Br)cc(Br)c21
InChIInChI=1S/4C21H19Br2N/c4*1-24-20(15-10-6-3-7-11-15)19(14-8-4-2-5-9-14)17-12-16(22)13-18(23)21(17)24/h4*3-4,6-8,10-14H,2,5,9H2,1H3/t4*14-/m1111/s1
InChIKeyVXCKUNXTBVKBBU-WEBWJCORSA-N
MW1780.79 g/mol
LogP28.78
Rot. Bonds8

About 5,7-dibromo-3-[(1S)-cyclohex-2-en-1-yl]-1-methyl-2-phenylindole

5,7-dibromo-3-[(1S)-cyclohex-2-en-1-yl]-1-methyl-2-phenylindole (PubChem CID 139125384) has the molecular formula C84H76Br8N4 and a molecular weight of 1780.79 g/mol. Its IUPAC name is 5,7-dibromo-3-[(1S)-cyclohex-2-en-1-yl]-1-methyl-2-phenylindole.

Molecular Properties

Compound Name5,7-dibromo-3-[(1S)-cyclohex-2-en-1-yl]-1-methyl-2-phenylindole
PubChem CID139125384
Molecular FormulaC84H76Br8N4
Molecular Weight1780.79 g/mol
Exact Mass1771.95
IUPAC Name5,7-dibromo-3-[(1S)-cyclohex-2-en-1-yl]-1-methyl-2-phenylindole
SMILESCn1c(-c2ccccc2)c([C@@H]2C=CCCC2)c2cc(Br)cc(Br)c21.Cn1c(-c2ccccc2)c([C@@H]2C=CCCC2)c2cc(Br)cc(Br)c21.Cn1c(-c2ccccc2)c([C@@H]2C=CCCC2)c2cc(Br)cc(Br)c21.Cn1c(-c2ccccc2)c([C@@H]2C=CCCC2)c2cc(Br)cc(Br)c21
InChIInChI=1S/4C21H19Br2N/c4*1-24-20(15-10-6-3-7-11-15)19(14-8-4-2-5-9-14)17-12-16(22)13-18(23)21(17)24/h4*3-4,6-8,10-14H,2,5,9H2,1H3/t4*14-/m1111/s1
InChIKeyVXCKUNXTBVKBBU-WEBWJCORSA-N
XLogP28.78
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001780.79
LogP ≤ 528.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-3-[(1S)-cyclohex-2-en-1-yl]-1-methyl-2-phenylindole?
The IUPAC name of 5,7-dibromo-3-[(1S)-cyclohex-2-en-1-yl]-1-methyl-2-phenylindole (CID 139125384) is 5,7-dibromo-3-[(1S)-cyclohex-2-en-1-yl]-1-methyl-2-phenylindole.
What is the SMILES notation for 5,7-dibromo-3-[(1S)-cyclohex-2-en-1-yl]-1-methyl-2-phenylindole?
The canonical SMILES for 5,7-dibromo-3-[(1S)-cyclohex-2-en-1-yl]-1-methyl-2-phenylindole is Cn1c(-c2ccccc2)c([C@@H]2C=CCCC2)c2cc(Br)cc(Br)c21.Cn1c(-c2ccccc2)c([C@@H]2C=CCCC2)c2cc(Br)cc(Br)c21.Cn1c(-c2ccccc2)c([C@@H]2C=CCCC2)c2cc(Br)cc(Br)c21.Cn1c(-c2ccccc2)c([C@@H]2C=CCCC2)c2cc(Br)cc(Br)c21.
What is the InChIKey of 5,7-dibromo-3-[(1S)-cyclohex-2-en-1-yl]-1-methyl-2-phenylindole?
The InChIKey is VXCKUNXTBVKBBU-WEBWJCORSA-N. The full InChI is InChI=1S/4C21H19Br2N/c4*1-24-20(15-10-6-3-7-11-15)19(14-8-4-2-5-9-14)17-12-16(22)13-18(23)21(17)24/h4*3-4,6-8,10-14H,2,5,9H2,1H3/t4*14-/m1111/s1.
What are the key properties of 5,7-dibromo-3-[(1S)-cyclohex-2-en-1-yl]-1-methyl-2-phenylindole?
5,7-dibromo-3-[(1S)-cyclohex-2-en-1-yl]-1-methyl-2-phenylindole has a molecular weight of 1780.79 g/mol, XLogP of 28.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-3-[(1S)-cyclohex-2-en-1-yl]-1-methyl-2-phenylindole is sourced from PubChem (CID 139125384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).