ethyl 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2,2-dimethylbutanoate

C25H30BrNO3 — CID 19041716

IUPACethyl 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)CCc1c(C)n(Cc2ccc(Br)cc2)c2ccc(OC)cc12
InChIInChI=1S/C25H30BrNO3/c1-6-30-24(28)25(3,4)14-13-21-17(2)27(16-18-7-9-19(26)10-8-18)23-12-11-20(29-5)15-22(21)23/h7-12,15H,6,13-14,16H2,1-5H3
InChIKeySLYLTOFQSJXMRV-UHFFFAOYSA-N
MW472.42 g/mol
LogP6.29
Rot. Bonds8

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

ethyl 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2,2-dimethylbutanoate (PubChem CID 19041716) has the molecular formula C25H30BrNO3 and a molecular weight of 472.42 g/mol. Its IUPAC name is ethyl 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2,2-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2,2-dimethylbutanoate
PubChem CID19041716
Molecular FormulaC25H30BrNO3
Molecular Weight472.42 g/mol
Exact Mass471.14
IUPAC Nameethyl 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)CCc1c(C)n(Cc2ccc(Br)cc2)c2ccc(OC)cc12
InChIInChI=1S/C25H30BrNO3/c1-6-30-24(28)25(3,4)14-13-21-17(2)27(16-18-7-9-19(26)10-8-18)23-12-11-20(29-5)15-22(21)23/h7-12,15H,6,13-14,16H2,1-5H3
InChIKeySLYLTOFQSJXMRV-UHFFFAOYSA-N
XLogP6.29
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.42
LogP ≤ 56.29
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2,2-dimethylbutanoate?
The IUPAC name of ethyl 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2,2-dimethylbutanoate (CID 19041716) is ethyl 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2,2-dimethylbutanoate.
What is the SMILES notation for ethyl 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2,2-dimethylbutanoate?
The canonical SMILES for ethyl 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2,2-dimethylbutanoate is CCOC(=O)C(C)(C)CCc1c(C)n(Cc2ccc(Br)cc2)c2ccc(OC)cc12.
What is the InChIKey of ethyl 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2,2-dimethylbutanoate?
The InChIKey is SLYLTOFQSJXMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrNO3/c1-6-30-24(28)25(3,4)14-13-21-17(2)27(16-18-7-9-19(26)10-8-18)23-12-11-20(29-5)15-22(21)23/h7-12,15H,6,13-14,16H2,1-5H3.
What are the key properties of ethyl 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2,2-dimethylbutanoate?
ethyl 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2,2-dimethylbutanoate has a molecular weight of 472.42 g/mol, XLogP of 6.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2,2-dimethylbutanoate is sourced from PubChem (CID 19041716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).