[2-(4-methylphenyl)-2-oxoethyl] (2R)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate

C27H23ClN2O4 — CID 2105219

IUPAC[2-(4-methylphenyl)-2-oxoethyl] (2R)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESCc1ccc(C(=O)COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H23ClN2O4/c1-17-6-8-18(9-7-17)25(31)16-34-27(33)24(30-26(32)19-10-12-21(28)13-11-19)14-20-15-29-23-5-3-2-4-22(20)23/h2-13,15,24,29H,14,16H2,1H3,(H,30,32)/t24-/m1/s1
InChIKeyPGVOYNFTWCRULC-XMMPIXPASA-N
MW474.94 g/mol
LogP4.90
Rot. Bonds8

About [2-(4-methylphenyl)-2-oxoethyl] (2R)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate

[2-(4-methylphenyl)-2-oxoethyl] (2R)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 2105219) has the molecular formula C27H23ClN2O4 and a molecular weight of 474.94 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] (2R)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] (2R)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
PubChem CID2105219
Molecular FormulaC27H23ClN2O4
Molecular Weight474.94 g/mol
Exact Mass474.13
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] (2R)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESCc1ccc(C(=O)COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H23ClN2O4/c1-17-6-8-18(9-7-17)25(31)16-34-27(33)24(30-26(32)19-10-12-21(28)13-11-19)14-20-15-29-23-5-3-2-4-22(20)23/h2-13,15,24,29H,14,16H2,1H3,(H,30,32)/t24-/m1/s1
InChIKeyPGVOYNFTWCRULC-XMMPIXPASA-N
XLogP4.90
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.94
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(4-methylphenyl)-2-oxoethyl] (2R)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate with MolForge

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 3515356
[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
methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 7036310
[2-(2-fluorophenyl)-2-oxoethyl] (2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2385759
methyl (2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoate
CID 71697971
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
(4-cyanophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 3406519
methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 22418639
methyl 3-(1H-indol-3-yl)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate
CID 42897011
methyl 3-(1H-indol-3-yl)-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoate
CID 74631865
2-chloro-N-[(2S)-3-(1H-indol-3-yl)-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 24539135

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] (2R)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] (2R)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate (CID 2105219) is [2-(4-methylphenyl)-2-oxoethyl] (2R)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] (2R)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] (2R)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate is Cc1ccc(C(=O)COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] (2R)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is PGVOYNFTWCRULC-XMMPIXPASA-N. The full InChI is InChI=1S/C27H23ClN2O4/c1-17-6-8-18(9-7-17)25(31)16-34-27(33)24(30-26(32)19-10-12-21(28)13-11-19)14-20-15-29-23-5-3-2-4-22(20)23/h2-13,15,24,29H,14,16H2,1H3,(H,30,32)/t24-/m1/s1.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] (2R)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
[2-(4-methylphenyl)-2-oxoethyl] (2R)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 474.94 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] (2R)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 2105219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).