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

C27H21FN4O4 — CID 2400552

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESN#Cc1ccc(NC(=O)COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H21FN4O4/c28-20-9-7-18(8-10-20)26(34)32-24(13-19-15-30-23-4-2-1-3-22(19)23)27(35)36-16-25(33)31-21-11-5-17(14-29)6-12-21/h1-12,15,24,30H,13,16H2,(H,31,33)(H,32,34)/t24-/m1/s1
InChIKeyHSIHCDQLVPIGAA-XMMPIXPASA-N
MW484.49 g/mol
LogP3.70
Rot. Bonds8

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

[2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 2400552) has the molecular formula C27H21FN4O4 and a molecular weight of 484.49 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
PubChem CID2400552
Molecular FormulaC27H21FN4O4
Molecular Weight484.49 g/mol
Exact Mass484.15
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESN#Cc1ccc(NC(=O)COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H21FN4O4/c28-20-9-7-18(8-10-20)26(34)32-24(13-19-15-30-23-4-2-1-3-22(19)23)27(35)36-16-25(33)31-21-11-5-17(14-29)6-12-21/h1-12,15,24,30H,13,16H2,(H,31,33)(H,32,34)/t24-/m1/s1
InChIKeyHSIHCDQLVPIGAA-XMMPIXPASA-N
XLogP3.70
TPSA124.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325867
[2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2389155
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 4858411
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2115665
(4-cyanophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 3406519
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2362619
[2-(4-ethylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 7573480
[2-(4-methoxyanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325855
[2-(4-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 3624220
[2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55927413
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 3959526
methyl (2S)-2-[[2-(4-cyanophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 41409441

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate (CID 2400552) is [2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate is N#Cc1ccc(NC(=O)COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is HSIHCDQLVPIGAA-XMMPIXPASA-N. The full InChI is InChI=1S/C27H21FN4O4/c28-20-9-7-18(8-10-20)26(34)32-24(13-19-15-30-23-4-2-1-3-22(19)23)27(35)36-16-25(33)31-21-11-5-17(14-29)6-12-21/h1-12,15,24,30H,13,16H2,(H,31,33)(H,32,34)/t24-/m1/s1.
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
[2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 484.49 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 2400552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).