methyl 2-[5-[2-[[(2-bromo-4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]acetate

C27H25BrN2O3 — CID 121438327

IUPACmethyl 2-[5-[2-[[(2-bromo-4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c[nH]c2ccc(CC(=O)NC(c3ccccc3)c3ccc(C)cc3Br)cc12
InChIInChI=1S/C27H25BrN2O3/c1-17-8-10-21(23(28)12-17)27(19-6-4-3-5-7-19)30-25(31)14-18-9-11-24-22(13-18)20(16-29-24)15-26(32)33-2/h3-13,16,27,29H,14-15H2,1-2H3,(H,30,31)
InChIKeyGXVIMNMBYYVHLA-UHFFFAOYSA-N
MW505.41 g/mol
LogP5.40
Rot. Bonds7

About methyl 2-[5-[2-[[(2-bromo-4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]acetate

methyl 2-[5-[2-[[(2-bromo-4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]acetate (PubChem CID 121438327) has the molecular formula C27H25BrN2O3 and a molecular weight of 505.41 g/mol. Its IUPAC name is methyl 2-[5-[2-[[(2-bromo-4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[2-[[(2-bromo-4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]acetate
PubChem CID121438327
Molecular FormulaC27H25BrN2O3
Molecular Weight505.41 g/mol
Exact Mass504.10
IUPAC Namemethyl 2-[5-[2-[[(2-bromo-4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c[nH]c2ccc(CC(=O)NC(c3ccccc3)c3ccc(C)cc3Br)cc12
InChIInChI=1S/C27H25BrN2O3/c1-17-8-10-21(23(28)12-17)27(19-6-4-3-5-7-19)30-25(31)14-18-9-11-24-22(13-18)20(16-29-24)15-26(32)33-2/h3-13,16,27,29H,14-15H2,1-2H3,(H,30,31)
InChIKeyGXVIMNMBYYVHLA-UHFFFAOYSA-N
XLogP5.40
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.41
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[2-[[(2-bromo-4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]acetate?
The IUPAC name of methyl 2-[5-[2-[[(2-bromo-4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]acetate (CID 121438327) is methyl 2-[5-[2-[[(2-bromo-4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-[2-[[(2-bromo-4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]acetate?
The canonical SMILES for methyl 2-[5-[2-[[(2-bromo-4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]acetate is COC(=O)Cc1c[nH]c2ccc(CC(=O)NC(c3ccccc3)c3ccc(C)cc3Br)cc12.
What is the InChIKey of methyl 2-[5-[2-[[(2-bromo-4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]acetate?
The InChIKey is GXVIMNMBYYVHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN2O3/c1-17-8-10-21(23(28)12-17)27(19-6-4-3-5-7-19)30-25(31)14-18-9-11-24-22(13-18)20(16-29-24)15-26(32)33-2/h3-13,16,27,29H,14-15H2,1-2H3,(H,30,31).
What are the key properties of methyl 2-[5-[2-[[(2-bromo-4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]acetate?
methyl 2-[5-[2-[[(2-bromo-4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]acetate has a molecular weight of 505.41 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[2-[[(2-bromo-4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]acetate is sourced from PubChem (CID 121438327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).