methyl 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate

C20H20BrNO3 — CID 54300597

IUPACmethyl 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOC(=O)Cc1c(C)n(Cc2ccc(Br)cc2)c2ccc(OC)cc12
InChIInChI=1S/C20H20BrNO3/c1-13-17(11-20(23)25-3)18-10-16(24-2)8-9-19(18)22(13)12-14-4-6-15(21)7-5-14/h4-10H,11-12H2,1-3H3
InChIKeySDXBTFJWEJGDSD-UHFFFAOYSA-N
MW402.29 g/mol
LogP4.48
Rot. Bonds5

About methyl 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate

methyl 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate (PubChem CID 54300597) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is methyl 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate
PubChem CID54300597
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC Namemethyl 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOC(=O)Cc1c(C)n(Cc2ccc(Br)cc2)c2ccc(OC)cc12
InChIInChI=1S/C20H20BrNO3/c1-13-17(11-20(23)25-3)18-10-16(24-2)8-9-19(18)22(13)12-14-4-6-15(21)7-5-14/h4-10H,11-12H2,1-3H3
InChIKeySDXBTFJWEJGDSD-UHFFFAOYSA-N
XLogP4.48
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate
CID 154279284
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
4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-hydroxy-2-methylbutanoic acid
CID 19041632
4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanamide
CID 19041650
ethyl 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2,2-dimethylbutanoate
CID 19041716
2-[5-methoxy-2-methyl-1-[(4-phenylmethoxyphenyl)methyl]indol-3-yl]acetic acid
CID 21191889
methyl 2-(1-acetyl-5-methoxy-2-methylindol-3-yl)acetate
CID 131851971
ethyl 4-[1-benzyl-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxybutanoate
CID 10550211
methyl 2-[1-benzyl-5-methoxy-2-(2-methoxyphenyl)indol-3-yl]acetate
CID 67650230
3-(2-bromoethyl)-1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindole
CID 18768714
(4R)-5-[5-methoxy-2-methyl-1-[(4-methylphenyl)methyl]indol-3-yl]-4-methylpentan-2-one
CID 59848564

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate?
The IUPAC name of methyl 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate (CID 54300597) is methyl 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate?
The canonical SMILES for methyl 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate is COC(=O)Cc1c(C)n(Cc2ccc(Br)cc2)c2ccc(OC)cc12.
What is the InChIKey of methyl 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate?
The InChIKey is SDXBTFJWEJGDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO3/c1-13-17(11-20(23)25-3)18-10-16(24-2)8-9-19(18)22(13)12-14-4-6-15(21)7-5-14/h4-10H,11-12H2,1-3H3.
What are the key properties of methyl 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate?
methyl 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate has a molecular weight of 402.29 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 54300597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).