4-[4-cyano-2-[2-[3-methyl-6-(2-phenoxyethylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid

C32H32N4O5 — CID 142479062

IUPAC4-[4-cyano-2-[2-[3-methyl-6-(2-phenoxyethylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid
SMILESCc1cn(C(C)C(=O)Nc2cc(C#N)ccc2CCCC(=O)O)c2cc(C(=O)NCCOc3ccccc3)ccc12
InChIInChI=1S/C32H32N4O5/c1-21-20-36(22(2)31(39)35-28-17-23(19-33)11-12-24(28)7-6-10-30(37)38)29-18-25(13-14-27(21)29)32(40)34-15-16-41-26-8-4-3-5-9-26/h3-5,8-9,11-14,17-18,20,22H,6-7,10,15-16H2,1-2H3,(H,34,40)(H,35,39)(H,37,38)
InChIKeyKBGLEJWGRJGSAU-UHFFFAOYSA-N
MW552.63 g/mol
LogP5.24
Rot. Bonds12

About 4-[4-cyano-2-[2-[3-methyl-6-(2-phenoxyethylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid

4-[4-cyano-2-[2-[3-methyl-6-(2-phenoxyethylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid (PubChem CID 142479062) has the molecular formula C32H32N4O5 and a molecular weight of 552.63 g/mol. Its IUPAC name is 4-[4-cyano-2-[2-[3-methyl-6-(2-phenoxyethylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-cyano-2-[2-[3-methyl-6-(2-phenoxyethylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid
PubChem CID142479062
Molecular FormulaC32H32N4O5
Molecular Weight552.63 g/mol
Exact Mass552.24
IUPAC Name4-[4-cyano-2-[2-[3-methyl-6-(2-phenoxyethylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid
SMILESCc1cn(C(C)C(=O)Nc2cc(C#N)ccc2CCCC(=O)O)c2cc(C(=O)NCCOc3ccccc3)ccc12
InChIInChI=1S/C32H32N4O5/c1-21-20-36(22(2)31(39)35-28-17-23(19-33)11-12-24(28)7-6-10-30(37)38)29-18-25(13-14-27(21)29)32(40)34-15-16-41-26-8-4-3-5-9-26/h3-5,8-9,11-14,17-18,20,22H,6-7,10,15-16H2,1-2H3,(H,34,40)(H,35,39)(H,37,38)
InChIKeyKBGLEJWGRJGSAU-UHFFFAOYSA-N
XLogP5.24
TPSA133.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-cyano-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid
CID 166175801
4-[4-cyano-2-[2-[3-cyclopropyl-6-(2-methoxyethylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid
CID 142478989
4-[2-[2-[3-methyl-6-(propylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid
CID 142478943
4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid
CID 142478963
4-[2-[[(2S)-2-[3-methyl-5-(methylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid
CID 146509642
5-[2-[2-[3-cyclopropyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanoic acid
CID 146509162
3,4-dimethyl-N-[2-(3-phenoxypropanoylamino)ethyl]benzamide
CID 108542336
4-methoxy-3-methyl-N-(2-phenoxyethyl)benzamide
CID 100543454
7-[(3-cyanobenzoyl)amino]heptanoic acid
CID 24707354
6-[(5-cyano-2-methylphenyl)carbamoylamino]hexanoic acid
CID 62104886
4-(5-cyano-2-methylphenoxy)butanoic acid
CID 107654879
N-(5-cyano-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide
CID 107027948

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-2-[2-[3-methyl-6-(2-phenoxyethylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid?
The IUPAC name of 4-[4-cyano-2-[2-[3-methyl-6-(2-phenoxyethylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid (CID 142479062) is 4-[4-cyano-2-[2-[3-methyl-6-(2-phenoxyethylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-cyano-2-[2-[3-methyl-6-(2-phenoxyethylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid?
The canonical SMILES for 4-[4-cyano-2-[2-[3-methyl-6-(2-phenoxyethylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid is Cc1cn(C(C)C(=O)Nc2cc(C#N)ccc2CCCC(=O)O)c2cc(C(=O)NCCOc3ccccc3)ccc12.
What is the InChIKey of 4-[4-cyano-2-[2-[3-methyl-6-(2-phenoxyethylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid?
The InChIKey is KBGLEJWGRJGSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O5/c1-21-20-36(22(2)31(39)35-28-17-23(19-33)11-12-24(28)7-6-10-30(37)38)29-18-25(13-14-27(21)29)32(40)34-15-16-41-26-8-4-3-5-9-26/h3-5,8-9,11-14,17-18,20,22H,6-7,10,15-16H2,1-2H3,(H,34,40)(H,35,39)(H,37,38).
What are the key properties of 4-[4-cyano-2-[2-[3-methyl-6-(2-phenoxyethylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid?
4-[4-cyano-2-[2-[3-methyl-6-(2-phenoxyethylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid has a molecular weight of 552.63 g/mol, XLogP of 5.24, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-2-[2-[3-methyl-6-(2-phenoxyethylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid is sourced from PubChem (CID 142479062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).