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

C26H23BrN2O3 — CID 121438355

IUPAC2-[5-[2-[[(2-bromo-4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]acetic acid
SMILESCc1ccc(C(NC(=O)Cc2ccc3[nH]cc(CC(=O)O)c3c2)c2ccccc2)c(Br)c1
InChIInChI=1S/C26H23BrN2O3/c1-16-7-9-20(22(27)11-16)26(18-5-3-2-4-6-18)29-24(30)13-17-8-10-23-21(12-17)19(15-28-23)14-25(31)32/h2-12,15,26,28H,13-14H2,1H3,(H,29,30)(H,31,32)
InChIKeyRQNUNQCXJDZTFN-UHFFFAOYSA-N
MW491.39 g/mol
LogP5.31
Rot. Bonds7

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

2-[5-[2-[[(2-bromo-4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]acetic acid (PubChem CID 121438355) has the molecular formula C26H23BrN2O3 and a molecular weight of 491.39 g/mol. Its IUPAC name is 2-[5-[2-[[(2-bromo-4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[[(2-bromo-4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]acetic acid
PubChem CID121438355
Molecular FormulaC26H23BrN2O3
Molecular Weight491.39 g/mol
Exact Mass490.09
IUPAC Name2-[5-[2-[[(2-bromo-4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]acetic acid
SMILESCc1ccc(C(NC(=O)Cc2ccc3[nH]cc(CC(=O)O)c3c2)c2ccccc2)c(Br)c1
InChIInChI=1S/C26H23BrN2O3/c1-16-7-9-20(22(27)11-16)26(18-5-3-2-4-6-18)29-24(30)13-17-8-10-23-21(12-17)19(15-28-23)14-25(31)32/h2-12,15,26,28H,13-14H2,1H3,(H,29,30)(H,31,32)
InChIKeyRQNUNQCXJDZTFN-UHFFFAOYSA-N
XLogP5.31
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.39
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[[(2-bromo-4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-[2-[[(2-bromo-4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]acetic acid (CID 121438355) is 2-[5-[2-[[(2-bromo-4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-[[(2-bromo-4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-[2-[[(2-bromo-4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]acetic acid is Cc1ccc(C(NC(=O)Cc2ccc3[nH]cc(CC(=O)O)c3c2)c2ccccc2)c(Br)c1.
What is the InChIKey of 2-[5-[2-[[(2-bromo-4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]acetic acid?
The InChIKey is RQNUNQCXJDZTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN2O3/c1-16-7-9-20(22(27)11-16)26(18-5-3-2-4-6-18)29-24(30)13-17-8-10-23-21(12-17)19(15-28-23)14-25(31)32/h2-12,15,26,28H,13-14H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 2-[5-[2-[[(2-bromo-4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]acetic acid?
2-[5-[2-[[(2-bromo-4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]acetic acid has a molecular weight of 491.39 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[[(2-bromo-4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 121438355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).