methyl 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetate

C27H28N4O4 — CID 118711066

IUPACmethyl 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetate
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)OC)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C27H28N4O4/c1-5-6-25(32)22-14-28-31(18(22)3)20-10-8-19(9-11-20)29-27(34)23-15-30(16-26(33)35-4)24-12-7-17(2)13-21(23)24/h7-15H,5-6,16H2,1-4H3,(H,29,34)
InChIKeyYKLPWYMECXBZAX-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.85
Rot. Bonds8

About methyl 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetate

methyl 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetate (PubChem CID 118711066) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is methyl 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetate
PubChem CID118711066
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Namemethyl 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetate
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)OC)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C27H28N4O4/c1-5-6-25(32)22-14-28-31(18(22)3)20-10-8-19(9-11-20)29-27(34)23-15-30(16-26(33)35-4)24-12-7-17(2)13-21(23)24/h7-15H,5-6,16H2,1-4H3,(H,29,34)
InChIKeyYKLPWYMECXBZAX-UHFFFAOYSA-N
XLogP4.85
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetate (CID 118711066) is methyl 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetate is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)OC)c4ccc(C)cc34)cc2)c1C.
What is the InChIKey of methyl 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetate?
The InChIKey is YKLPWYMECXBZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-5-6-25(32)22-14-28-31(18(22)3)20-10-8-19(9-11-20)29-27(34)23-15-30(16-26(33)35-4)24-12-7-17(2)13-21(23)24/h7-15H,5-6,16H2,1-4H3,(H,29,34).
What are the key properties of methyl 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetate?
methyl 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetate has a molecular weight of 472.55 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetate is sourced from PubChem (CID 118711066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).