3-(2-bromoethyl)-1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindole

C19H19BrClNO — CID 18768714

IUPAC3-(2-bromoethyl)-1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindole
SMILESCOc1ccc2c(c1)c(CCBr)c(C)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C19H19BrClNO/c1-13-17(9-10-20)18-11-16(23-2)7-8-19(18)22(13)12-14-3-5-15(21)6-4-14/h3-8,11H,9-10,12H2,1-2H3
InChIKeyZTKJKZVEZUKEAD-UHFFFAOYSA-N
MW392.72 g/mol
LogP5.60
Rot. Bonds5

About 3-(2-bromoethyl)-1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindole

3-(2-bromoethyl)-1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindole (PubChem CID 18768714) has the molecular formula C19H19BrClNO and a molecular weight of 392.72 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindole.

Molecular Properties

Compound Name3-(2-bromoethyl)-1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindole
PubChem CID18768714
Molecular FormulaC19H19BrClNO
Molecular Weight392.72 g/mol
Exact Mass391.03
IUPAC Name3-(2-bromoethyl)-1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindole
SMILESCOc1ccc2c(c1)c(CCBr)c(C)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C19H19BrClNO/c1-13-17(9-10-20)18-11-16(23-2)7-8-19(18)22(13)12-14-3-5-15(21)6-4-14/h3-8,11H,9-10,12H2,1-2H3
InChIKeyZTKJKZVEZUKEAD-UHFFFAOYSA-N
XLogP5.60
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.72
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl nitrate
CID 10292821
methyl 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate
CID 154279284
4-[[3-(2-aminoethyl)-5-methoxy-2-methylindol-1-yl]methyl]benzonitrile;hydrochloride
CID 127039961
4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-hydroxy-2-methylbutanoic acid
CID 19041632
dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl]propanedioate
CID 134906995
4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-methylbutanoic acid
CID 10252093
methyl 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate
CID 54300597
ethyl 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2,2-dimethylbutanoate
CID 19041716
2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-methylsulfanylindol-3-yl]ethanamine
CID 129314883
2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87775141
(4R)-5-[5-methoxy-2-methyl-1-[(4-methylphenyl)methyl]indol-3-yl]-4-methylpentan-2-one
CID 59848564
4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanamide
CID 19041650

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindole?
The IUPAC name of 3-(2-bromoethyl)-1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindole (CID 18768714) is 3-(2-bromoethyl)-1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindole.
What is the SMILES notation for 3-(2-bromoethyl)-1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindole?
The canonical SMILES for 3-(2-bromoethyl)-1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindole is COc1ccc2c(c1)c(CCBr)c(C)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 3-(2-bromoethyl)-1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindole?
The InChIKey is ZTKJKZVEZUKEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClNO/c1-13-17(9-10-20)18-11-16(23-2)7-8-19(18)22(13)12-14-3-5-15(21)6-4-14/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of 3-(2-bromoethyl)-1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindole?
3-(2-bromoethyl)-1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindole has a molecular weight of 392.72 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindole is sourced from PubChem (CID 18768714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).