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

C27H23ClFN3O4 — CID 2362619

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESO=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(F)cc1)NCc1ccc(Cl)cc1
InChIInChI=1S/C27H23ClFN3O4/c28-20-9-5-17(6-10-20)14-31-25(33)16-36-27(35)24(32-26(34)18-7-11-21(29)12-8-18)13-19-15-30-23-4-2-1-3-22(19)23/h1-12,15,24,30H,13-14,16H2,(H,31,33)(H,32,34)/t24-/m0/s1
InChIKeyWKXRFGMHQGELLG-DEOSSOPVSA-N
MW507.95 g/mol
LogP4.16
Rot. Bonds9

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

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 2362619) has the molecular formula C27H23ClFN3O4 and a molecular weight of 507.95 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
PubChem CID2362619
Molecular FormulaC27H23ClFN3O4
Molecular Weight507.95 g/mol
Exact Mass507.14
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESO=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(F)cc1)NCc1ccc(Cl)cc1
InChIInChI=1S/C27H23ClFN3O4/c28-20-9-5-17(6-10-20)14-31-25(33)16-36-27(35)24(32-26(34)18-7-11-21(29)12-8-18)13-19-15-30-23-4-2-1-3-22(19)23/h1-12,15,24,30H,13-14,16H2,(H,31,33)(H,32,34)/t24-/m0/s1
InChIKeyWKXRFGMHQGELLG-DEOSSOPVSA-N
XLogP4.16
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.95
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-methylphenyl)-2-oxoethyl] (2R)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2105219
(4-cyanophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 3406519
[2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2400552
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2115665
[2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2389155
4-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylmethylamino)propan-2-yl]benzamide
CID 25352827
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 4858411
[2-(2-fluorophenyl)-2-oxoethyl] (2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2385759
[2-(2,5-difluoroanilino)-2-oxoethyl] (2R)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 2341715
[2-(4-fluoroanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325867

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate (CID 2362619) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate is O=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(F)cc1)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is WKXRFGMHQGELLG-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H23ClFN3O4/c28-20-9-5-17(6-10-20)14-31-25(33)16-36-27(35)24(32-26(34)18-7-11-21(29)12-8-18)13-19-15-30-23-4-2-1-3-22(19)23/h1-12,15,24,30H,13-14,16H2,(H,31,33)(H,32,34)/t24-/m0/s1.
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 507.95 g/mol, XLogP of 4.16, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 2362619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).