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

C27H24FN3O5 — CID 2389155

IUPAC[2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESCOc1cccc(NC(=O)COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C27H24FN3O5/c1-35-21-6-4-5-20(14-21)30-25(32)16-36-27(34)24(31-26(33)17-9-11-19(28)12-10-17)13-18-15-29-23-8-3-2-7-22(18)23/h2-12,14-15,24,29H,13,16H2,1H3,(H,30,32)(H,31,33)/t24-/m1/s1
InChIKeyBKPHIEKUSAUQRZ-XMMPIXPASA-N
MW489.50 g/mol
LogP3.84
Rot. Bonds9

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

[2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 2389155) has the molecular formula C27H24FN3O5 and a molecular weight of 489.50 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
PubChem CID2389155
Molecular FormulaC27H24FN3O5
Molecular Weight489.50 g/mol
Exact Mass489.17
IUPAC Name[2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESCOc1cccc(NC(=O)COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C27H24FN3O5/c1-35-21-6-4-5-20(14-21)30-25(32)16-36-27(34)24(31-26(33)17-9-11-19(28)12-10-17)13-18-15-29-23-8-3-2-7-22(18)23/h2-12,14-15,24,29H,13,16H2,1H3,(H,30,32)(H,31,33)/t24-/m1/s1
InChIKeyBKPHIEKUSAUQRZ-XMMPIXPASA-N
XLogP3.84
TPSA109.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 4858411
[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-(4-fluoroanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325867
[2-(4-methoxyanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325855
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2362619
(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methoxyphenyl)propanamide
CID 22691562
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
N-[(2S)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methoxybenzamide
CID 7596511
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325815
methyl 3-(1H-indol-3-yl)-2-[[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]carbamoylamino]propanoate
CID 3717369
methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 7036310

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate (CID 2389155) is [2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate is COc1cccc(NC(=O)COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is BKPHIEKUSAUQRZ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H24FN3O5/c1-35-21-6-4-5-20(14-21)30-25(32)16-36-27(34)24(31-26(33)17-9-11-19(28)12-10-17)13-18-15-29-23-8-3-2-7-22(18)23/h2-12,14-15,24,29H,13,16H2,1H3,(H,30,32)(H,31,33)/t24-/m1/s1.
What are the key properties of [2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
[2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 489.50 g/mol, XLogP of 3.84, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 2389155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).