(5-bromo-1H-indol-3-yl)-(2,2-dimethylcyclohexyl)methanone

C17H20BrNO — CID 107176382

IUPAC(5-bromo-1H-indol-3-yl)-(2,2-dimethylcyclohexyl)methanone
SMILESCC1(C)CCCCC1C(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C17H20BrNO/c1-17(2)8-4-3-5-14(17)16(20)13-10-19-15-7-6-11(18)9-12(13)15/h6-7,9-10,14,19H,3-5,8H2,1-2H3
InChIKeyJJMIITFXPLSZLE-UHFFFAOYSA-N
MW334.26 g/mol
LogP5.33
Rot. Bonds2

About (5-bromo-1H-indol-3-yl)-(2,2-dimethylcyclohexyl)methanone

(5-bromo-1H-indol-3-yl)-(2,2-dimethylcyclohexyl)methanone (PubChem CID 107176382) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is (5-bromo-1H-indol-3-yl)-(2,2-dimethylcyclohexyl)methanone.

Molecular Properties

Compound Name(5-bromo-1H-indol-3-yl)-(2,2-dimethylcyclohexyl)methanone
PubChem CID107176382
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name(5-bromo-1H-indol-3-yl)-(2,2-dimethylcyclohexyl)methanone
SMILESCC1(C)CCCCC1C(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C17H20BrNO/c1-17(2)8-4-3-5-14(17)16(20)13-10-19-15-7-6-11(18)9-12(13)15/h6-7,9-10,14,19H,3-5,8H2,1-2H3
InChIKeyJJMIITFXPLSZLE-UHFFFAOYSA-N
XLogP5.33
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.26
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(6-bromo-1H-indol-3-yl)-(2,2-dimethylcyclohexyl)methanone
CID 107176496
(5-bromo-1H-indol-3-yl)-cyclopentylmethanone
CID 43162090
(6-chloro-1H-indol-3-yl)-(2,2-dimethylcyclohexyl)methanone
CID 107176419
(5-bromo-1H-indol-3-yl)-cycloheptylmethanone
CID 63491644
(2,2-dimethylcyclopentyl)-(6-fluoro-1H-indol-3-yl)methanone
CID 107176420
5-bromo-3-(2,2-dimethylcyclohexyl)-1H-indole
CID 106985642
(5-bromo-1H-indol-3-yl)-(1-methylpyrrolidin-2-yl)methanone
CID 22967081
(2,2-dimethylcyclohexyl)-(4-fluoro-1H-indol-3-yl)methanone
CID 107176683
1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione
CID 69439956
5-bromo-N-cyclopentyl-1H-indole-3-carboxamide
CID 172654540
2-(5-bromo-1H-indole-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid
CID 114391844
(5-bromo-1H-indol-3-yl)-(oxolan-3-yl)methanone
CID 61272790

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1H-indol-3-yl)-(2,2-dimethylcyclohexyl)methanone?
The IUPAC name of (5-bromo-1H-indol-3-yl)-(2,2-dimethylcyclohexyl)methanone (CID 107176382) is (5-bromo-1H-indol-3-yl)-(2,2-dimethylcyclohexyl)methanone.
What is the SMILES notation for (5-bromo-1H-indol-3-yl)-(2,2-dimethylcyclohexyl)methanone?
The canonical SMILES for (5-bromo-1H-indol-3-yl)-(2,2-dimethylcyclohexyl)methanone is CC1(C)CCCCC1C(=O)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of (5-bromo-1H-indol-3-yl)-(2,2-dimethylcyclohexyl)methanone?
The InChIKey is JJMIITFXPLSZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-17(2)8-4-3-5-14(17)16(20)13-10-19-15-7-6-11(18)9-12(13)15/h6-7,9-10,14,19H,3-5,8H2,1-2H3.
What are the key properties of (5-bromo-1H-indol-3-yl)-(2,2-dimethylcyclohexyl)methanone?
(5-bromo-1H-indol-3-yl)-(2,2-dimethylcyclohexyl)methanone has a molecular weight of 334.26 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1H-indol-3-yl)-(2,2-dimethylcyclohexyl)methanone is sourced from PubChem (CID 107176382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).