2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5,6-dimethylindol-1-yl]acetic acid

C27H28N4O4 — CID 66575819

IUPAC2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5,6-dimethylindol-1-yl]acetic acid
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)O)c4cc(C)c(C)cc34)cc2)c1C
InChIInChI=1S/C27H28N4O4/c1-5-6-25(32)22-13-28-31(18(22)4)20-9-7-19(8-10-20)29-27(35)23-14-30(15-26(33)34)24-12-17(3)16(2)11-21(23)24/h7-14H,5-6,15H2,1-4H3,(H,29,35)(H,33,34)
InChIKeyYLVBIMOMDGQUJH-UHFFFAOYSA-N
MW472.55 g/mol
LogP5.07
Rot. Bonds8

About 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5,6-dimethylindol-1-yl]acetic acid

2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5,6-dimethylindol-1-yl]acetic acid (PubChem CID 66575819) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5,6-dimethylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5,6-dimethylindol-1-yl]acetic acid
PubChem CID66575819
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5,6-dimethylindol-1-yl]acetic acid
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)O)c4cc(C)c(C)cc34)cc2)c1C
InChIInChI=1S/C27H28N4O4/c1-5-6-25(32)22-13-28-31(18(22)4)20-9-7-19(8-10-20)29-27(35)23-14-30(15-26(33)34)24-12-17(3)16(2)11-21(23)24/h7-14H,5-6,15H2,1-4H3,(H,29,35)(H,33,34)
InChIKeyYLVBIMOMDGQUJH-UHFFFAOYSA-N
XLogP5.07
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[[4-(4-Butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetic acid
CID 66575818
5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1H-indole-3-carboxamide
CID 132169624
2-(1H-indol-3-yl)-2-oxo-N-(4-pyrazol-1-ylphenyl)acetamide
CID 44596891
Topixantrone
CID 219022
Nortopixantrone
CID 3038512
7-Amino-19-methyl-3-(2-methylpropyl)-3,13,19,20-tetraazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-14-one
CID 44418298
7-Acetyl-19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 44453216
(2-((1H-indazol-6-yl)methylamino)phenyl)(5-methyl-1H-indol-3-yl)methanone
CID 44577943
2-(6-fluoro-1H-indol-3-yl)-2-oxo-N-(4-pyrazol-1-ylphenyl)acetamide
CID 54771575
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide
CID 66576297
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-(2-oxo-2-piperazin-1-ylethyl)indole-3-carboxamide
CID 66576450
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)indole-3-carboxamide
CID 66576610

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5,6-dimethylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5,6-dimethylindol-1-yl]acetic acid (CID 66575819) is 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5,6-dimethylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5,6-dimethylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5,6-dimethylindol-1-yl]acetic acid is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)O)c4cc(C)c(C)cc34)cc2)c1C.
What is the InChIKey of 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5,6-dimethylindol-1-yl]acetic acid?
The InChIKey is YLVBIMOMDGQUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-5-6-25(32)22-13-28-31(18(22)4)20-9-7-19(8-10-20)29-27(35)23-14-30(15-26(33)34)24-12-17(3)16(2)11-21(23)24/h7-14H,5-6,15H2,1-4H3,(H,29,35)(H,33,34).
What are the key properties of 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5,6-dimethylindol-1-yl]acetic acid?
2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5,6-dimethylindol-1-yl]acetic acid has a molecular weight of 472.55 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5,6-dimethylindol-1-yl]acetic acid is sourced from PubChem (CID 66575819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).