4-[3-(4-bromophenyl)-4,6-dimethoxy-1-methylindol-2-yl]-4-(4-chlorophenyl)butan-2-one

C27H25BrClNO3 — CID 102036626

IUPAC4-[3-(4-bromophenyl)-4,6-dimethoxy-1-methylindol-2-yl]-4-(4-chlorophenyl)butan-2-one
SMILESCOc1cc(OC)c2c(-c3ccc(Br)cc3)c(C(CC(C)=O)c3ccc(Cl)cc3)n(C)c2c1
InChIInChI=1S/C27H25BrClNO3/c1-16(31)13-22(17-7-11-20(29)12-8-17)27-25(18-5-9-19(28)10-6-18)26-23(30(27)2)14-21(32-3)15-24(26)33-4/h5-12,14-15,22H,13H2,1-4H3
InChIKeyXQVNYPCQDYVMRL-UHFFFAOYSA-N
MW526.86 g/mol
LogP7.39
Rot. Bonds7

About 4-[3-(4-bromophenyl)-4,6-dimethoxy-1-methylindol-2-yl]-4-(4-chlorophenyl)butan-2-one

4-[3-(4-bromophenyl)-4,6-dimethoxy-1-methylindol-2-yl]-4-(4-chlorophenyl)butan-2-one (PubChem CID 102036626) has the molecular formula C27H25BrClNO3 and a molecular weight of 526.86 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)-4,6-dimethoxy-1-methylindol-2-yl]-4-(4-chlorophenyl)butan-2-one.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)-4,6-dimethoxy-1-methylindol-2-yl]-4-(4-chlorophenyl)butan-2-one
PubChem CID102036626
Molecular FormulaC27H25BrClNO3
Molecular Weight526.86 g/mol
Exact Mass525.07
IUPAC Name4-[3-(4-bromophenyl)-4,6-dimethoxy-1-methylindol-2-yl]-4-(4-chlorophenyl)butan-2-one
SMILESCOc1cc(OC)c2c(-c3ccc(Br)cc3)c(C(CC(C)=O)c3ccc(Cl)cc3)n(C)c2c1
InChIInChI=1S/C27H25BrClNO3/c1-16(31)13-22(17-7-11-20(29)12-8-17)27-25(18-5-9-19(28)10-6-18)26-23(30(27)2)14-21(32-3)15-24(26)33-4/h5-12,14-15,22H,13H2,1-4H3
InChIKeyXQVNYPCQDYVMRL-UHFFFAOYSA-N
XLogP7.39
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.86
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-4-(4-chlorophenyl)butan-2-one
CID 69177509
2-[3-(4-bromophenyl)-4,6-dimethoxy-1H-indol-2-yl]-N,N-dimethyl-2-oxoacetamide
CID 102085343
1-[3-(4-chlorophenyl)-4,6-dimethoxy-1H-indol-2-yl]-2-piperidin-1-ylethane-1,2-dione
CID 118727765
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 126176771
(4-bromophenyl)-(4-chlorophenyl)methanol;ethane
CID 143569170
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23773459
2-[(4-bromophenyl)-(2,4,6-trimethoxyphenyl)methyl]-1,3,5-trimethoxybenzene
CID 56602246
2-[(4-bromophenyl)-chloromethyl]-4-chloro-1-methoxybenzene
CID 63428998
1-bromo-4-[(S)-chloro-(4-chlorophenyl)methyl]benzene
CID 94201521
3-(aminomethyl)-5,7-dimethoxy-1,4-dimethylquinolin-2-one
CID 84638829
N-[2-(4-chlorophenyl)-2-(2,4,6-trimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 23649731
1-(4-bromophenyl)-2-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]sulfanylethanone
CID 155815708

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromophenyl)-4,6-dimethoxy-1-methylindol-2-yl]-4-(4-chlorophenyl)butan-2-one?
The IUPAC name of 4-[3-(4-bromophenyl)-4,6-dimethoxy-1-methylindol-2-yl]-4-(4-chlorophenyl)butan-2-one (CID 102036626) is 4-[3-(4-bromophenyl)-4,6-dimethoxy-1-methylindol-2-yl]-4-(4-chlorophenyl)butan-2-one.
What is the SMILES notation for 4-[3-(4-bromophenyl)-4,6-dimethoxy-1-methylindol-2-yl]-4-(4-chlorophenyl)butan-2-one?
The canonical SMILES for 4-[3-(4-bromophenyl)-4,6-dimethoxy-1-methylindol-2-yl]-4-(4-chlorophenyl)butan-2-one is COc1cc(OC)c2c(-c3ccc(Br)cc3)c(C(CC(C)=O)c3ccc(Cl)cc3)n(C)c2c1.
What is the InChIKey of 4-[3-(4-bromophenyl)-4,6-dimethoxy-1-methylindol-2-yl]-4-(4-chlorophenyl)butan-2-one?
The InChIKey is XQVNYPCQDYVMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrClNO3/c1-16(31)13-22(17-7-11-20(29)12-8-17)27-25(18-5-9-19(28)10-6-18)26-23(30(27)2)14-21(32-3)15-24(26)33-4/h5-12,14-15,22H,13H2,1-4H3.
What are the key properties of 4-[3-(4-bromophenyl)-4,6-dimethoxy-1-methylindol-2-yl]-4-(4-chlorophenyl)butan-2-one?
4-[3-(4-bromophenyl)-4,6-dimethoxy-1-methylindol-2-yl]-4-(4-chlorophenyl)butan-2-one has a molecular weight of 526.86 g/mol, XLogP of 7.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromophenyl)-4,6-dimethoxy-1-methylindol-2-yl]-4-(4-chlorophenyl)butan-2-one is sourced from PubChem (CID 102036626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).