3,3-bis(5-bromo-1H-indol-3-yl)-5,5-dimethylcyclohexan-1-one

C24H22Br2N2O — CID 102420885

IUPAC3,3-bis(5-bromo-1H-indol-3-yl)-5,5-dimethylcyclohexan-1-one
SMILESCC1(C)CC(=O)CC(c2c[nH]c3ccc(Br)cc23)(c2c[nH]c3ccc(Br)cc23)C1
InChIInChI=1S/C24H22Br2N2O/c1-23(2)9-16(29)10-24(13-23,19-11-27-21-5-3-14(25)7-17(19)21)20-12-28-22-6-4-15(26)8-18(20)22/h3-8,11-12,27-28H,9-10,13H2,1-2H3
InChIKeyCDTLXHLUCCBEMJ-UHFFFAOYSA-N
MW514.26 g/mol
LogP7.24
Rot. Bonds2

About 3,3-bis(5-bromo-1H-indol-3-yl)-5,5-dimethylcyclohexan-1-one

3,3-bis(5-bromo-1H-indol-3-yl)-5,5-dimethylcyclohexan-1-one (PubChem CID 102420885) has the molecular formula C24H22Br2N2O and a molecular weight of 514.26 g/mol. Its IUPAC name is 3,3-bis(5-bromo-1H-indol-3-yl)-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name3,3-bis(5-bromo-1H-indol-3-yl)-5,5-dimethylcyclohexan-1-one
PubChem CID102420885
Molecular FormulaC24H22Br2N2O
Molecular Weight514.26 g/mol
Exact Mass512.01
IUPAC Name3,3-bis(5-bromo-1H-indol-3-yl)-5,5-dimethylcyclohexan-1-one
SMILESCC1(C)CC(=O)CC(c2c[nH]c3ccc(Br)cc23)(c2c[nH]c3ccc(Br)cc23)C1
InChIInChI=1S/C24H22Br2N2O/c1-23(2)9-16(29)10-24(13-23,19-11-27-21-5-3-14(25)7-17(19)21)20-12-28-22-6-4-15(26)8-18(20)22/h3-8,11-12,27-28H,9-10,13H2,1-2H3
InChIKeyCDTLXHLUCCBEMJ-UHFFFAOYSA-N
XLogP7.24
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.26
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(5-bromo-1H-indol-3-yl)-5,5-dimethylcyclohexan-1-one?
The IUPAC name of 3,3-bis(5-bromo-1H-indol-3-yl)-5,5-dimethylcyclohexan-1-one (CID 102420885) is 3,3-bis(5-bromo-1H-indol-3-yl)-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for 3,3-bis(5-bromo-1H-indol-3-yl)-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for 3,3-bis(5-bromo-1H-indol-3-yl)-5,5-dimethylcyclohexan-1-one is CC1(C)CC(=O)CC(c2c[nH]c3ccc(Br)cc23)(c2c[nH]c3ccc(Br)cc23)C1.
What is the InChIKey of 3,3-bis(5-bromo-1H-indol-3-yl)-5,5-dimethylcyclohexan-1-one?
The InChIKey is CDTLXHLUCCBEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Br2N2O/c1-23(2)9-16(29)10-24(13-23,19-11-27-21-5-3-14(25)7-17(19)21)20-12-28-22-6-4-15(26)8-18(20)22/h3-8,11-12,27-28H,9-10,13H2,1-2H3.
What are the key properties of 3,3-bis(5-bromo-1H-indol-3-yl)-5,5-dimethylcyclohexan-1-one?
3,3-bis(5-bromo-1H-indol-3-yl)-5,5-dimethylcyclohexan-1-one has a molecular weight of 514.26 g/mol, XLogP of 7.24, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(5-bromo-1H-indol-3-yl)-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 102420885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).