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

C29H32N4O5 — CID 142478989

IUPAC4-[4-cyano-2-[2-[3-cyclopropyl-6-(2-methoxyethylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid
SMILESCOCCNC(=O)c1ccc2c(C3CC3)cn(C(C)C(=O)Nc3cc(C#N)ccc3CCCC(=O)O)c2c1
InChIInChI=1S/C29H32N4O5/c1-18(28(36)32-25-14-19(16-30)6-7-21(25)4-3-5-27(34)35)33-17-24(20-8-9-20)23-11-10-22(15-26(23)33)29(37)31-12-13-38-2/h6-7,10-11,14-15,17-18,20H,3-5,8-9,12-13H2,1-2H3,(H,31,37)(H,32,36)(H,34,35)
InChIKeyVTAOFZCQTLIWNI-UHFFFAOYSA-N
MW516.60 g/mol
LogP4.37
Rot. Bonds12

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

4-[4-cyano-2-[2-[3-cyclopropyl-6-(2-methoxyethylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid (PubChem CID 142478989) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is 4-[4-cyano-2-[2-[3-cyclopropyl-6-(2-methoxyethylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-cyano-2-[2-[3-cyclopropyl-6-(2-methoxyethylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid
PubChem CID142478989
Molecular FormulaC29H32N4O5
Molecular Weight516.60 g/mol
Exact Mass516.24
IUPAC Name4-[4-cyano-2-[2-[3-cyclopropyl-6-(2-methoxyethylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid
SMILESCOCCNC(=O)c1ccc2c(C3CC3)cn(C(C)C(=O)Nc3cc(C#N)ccc3CCCC(=O)O)c2c1
InChIInChI=1S/C29H32N4O5/c1-18(28(36)32-25-14-19(16-30)6-7-21(25)4-3-5-27(34)35)33-17-24(20-8-9-20)23-11-10-22(15-26(23)33)29(37)31-12-13-38-2/h6-7,10-11,14-15,17-18,20H,3-5,8-9,12-13H2,1-2H3,(H,31,37)(H,32,36)(H,34,35)
InChIKeyVTAOFZCQTLIWNI-UHFFFAOYSA-N
XLogP4.37
TPSA133.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 54.37
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-[2-[3-methyl-6-(2-phenoxyethylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid
CID 142479062
4-[4-cyano-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid
CID 166175801
5-[2-[2-[3-cyclopropyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanoic acid
CID 146509162
4-[2-[2-[6-(cyclopropylcarbamoyl)-3-methylindol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid
CID 142478997
4-[4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid
CID 142479088
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
ethyl 4-[4-(hydrazinylmethyl)-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoate
CID 142479000
4-[2-[[(2S)-2-[3-methyl-5-(methylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid
CID 146509642
4-[4-cyano-2-[[(4S)-7-fluoro-6-(2-methoxyethylcarbamoyl)spiro[2,3-dihydrochromene-4,3'-cyclopropene]-1'-carbonyl]amino]phenyl]butanoic acid
CID 146534133
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
4-[4-cyano-2-[[(1'R,3S)-5-(methylcarbamoyl)spiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 121481488
4-[4-cyano-2-[[2-[(1R)-1,3,3-trimethyl-6-(methylcarbamoyl)-2H-inden-1-yl]acetyl]amino]phenyl]butanoic acid
CID 146303165

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-2-[2-[3-cyclopropyl-6-(2-methoxyethylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid?
The IUPAC name of 4-[4-cyano-2-[2-[3-cyclopropyl-6-(2-methoxyethylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid (CID 142478989) is 4-[4-cyano-2-[2-[3-cyclopropyl-6-(2-methoxyethylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-cyano-2-[2-[3-cyclopropyl-6-(2-methoxyethylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid?
The canonical SMILES for 4-[4-cyano-2-[2-[3-cyclopropyl-6-(2-methoxyethylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid is COCCNC(=O)c1ccc2c(C3CC3)cn(C(C)C(=O)Nc3cc(C#N)ccc3CCCC(=O)O)c2c1.
What is the InChIKey of 4-[4-cyano-2-[2-[3-cyclopropyl-6-(2-methoxyethylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid?
The InChIKey is VTAOFZCQTLIWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O5/c1-18(28(36)32-25-14-19(16-30)6-7-21(25)4-3-5-27(34)35)33-17-24(20-8-9-20)23-11-10-22(15-26(23)33)29(37)31-12-13-38-2/h6-7,10-11,14-15,17-18,20H,3-5,8-9,12-13H2,1-2H3,(H,31,37)(H,32,36)(H,34,35).
What are the key properties of 4-[4-cyano-2-[2-[3-cyclopropyl-6-(2-methoxyethylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid?
4-[4-cyano-2-[2-[3-cyclopropyl-6-(2-methoxyethylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid has a molecular weight of 516.60 g/mol, XLogP of 4.37, 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-cyclopropyl-6-(2-methoxyethylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid is sourced from PubChem (CID 142478989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).