[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate

C26H20BrClN2O4 — CID 3515356

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESO=C(COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C26H20BrClN2O4/c27-19-9-5-17(6-10-19)25(32)30-23(13-18-14-29-22-4-2-1-3-21(18)22)26(33)34-15-24(31)16-7-11-20(28)12-8-16/h1-12,14,23,29H,13,15H2,(H,30,32)
InChIKeyZUVPJOKPZLQDGP-UHFFFAOYSA-N
MW539.81 g/mol
LogP5.35
Rot. Bonds8

About [2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate

[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 3515356) has the molecular formula C26H20BrClN2O4 and a molecular weight of 539.81 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
PubChem CID3515356
Molecular FormulaC26H20BrClN2O4
Molecular Weight539.81 g/mol
Exact Mass538.03
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESO=C(COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C26H20BrClN2O4/c27-19-9-5-17(6-10-19)25(32)30-23(13-18-14-29-22-4-2-1-3-21(18)22)26(33)34-15-24(31)16-7-11-20(28)12-8-16/h1-12,14,23,29H,13,15H2,(H,30,32)
InChIKeyZUVPJOKPZLQDGP-UHFFFAOYSA-N
XLogP5.35
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.81
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-methylphenyl)-2-oxoethyl] (2R)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2105219
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 4184240
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2362619
[2-(2-fluorophenyl)-2-oxoethyl] (2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2385759
(4-cyanophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 3406519
(2-chlorophenyl)methyl 2-benzamido-3-(1H-indol-3-yl)propanoate
CID 19003113
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 7036310
methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 22418639
phenacyl (2S)-2-[(4-chlorobenzoyl)amino]-3-phenylpropanoate
CID 40796590
phenacyl (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10982742
methyl 2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 75130384

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate (CID 3515356) is [2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate is O=C(COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is ZUVPJOKPZLQDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrClN2O4/c27-19-9-5-17(6-10-19)25(32)30-23(13-18-14-29-22-4-2-1-3-21(18)22)26(33)34-15-24(31)16-7-11-20(28)12-8-16/h1-12,14,23,29H,13,15H2,(H,30,32).
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 539.81 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 3515356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).