1-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide

C31H36N6O3 — CID 118711086

IUPAC1-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCCC(N)C4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C31H36N6O3/c1-4-6-29(38)26-16-33-37(21(26)3)24-11-9-23(10-12-24)34-31(40)27-18-36(28-13-8-20(2)15-25(27)28)19-30(39)35-14-5-7-22(32)17-35/h8-13,15-16,18,22H,4-7,14,17,19,32H2,1-3H3,(H,34,40)
InChIKeyFARXMEHYYWMCCY-UHFFFAOYSA-N
MW540.67 g/mol
LogP4.63
Rot. Bonds8

About 1-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide

1-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide (PubChem CID 118711086) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is 1-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide
PubChem CID118711086
Molecular FormulaC31H36N6O3
Molecular Weight540.67 g/mol
Exact Mass540.28
IUPAC Name1-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCCC(N)C4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C31H36N6O3/c1-4-6-29(38)26-16-33-37(21(26)3)24-11-9-23(10-12-24)34-31(40)27-18-36(28-13-8-20(2)15-25(27)28)19-30(39)35-14-5-7-22(32)17-35/h8-13,15-16,18,22H,4-7,14,17,19,32H2,1-3H3,(H,34,40)
InChIKeyFARXMEHYYWMCCY-UHFFFAOYSA-N
XLogP4.63
TPSA115.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide?
The IUPAC name of 1-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide (CID 118711086) is 1-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide.
What is the SMILES notation for 1-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide?
The canonical SMILES for 1-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCCC(N)C4)c4ccc(C)cc34)cc2)c1C.
What is the InChIKey of 1-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide?
The InChIKey is FARXMEHYYWMCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-4-6-29(38)26-16-33-37(21(26)3)24-11-9-23(10-12-24)34-31(40)27-18-36(28-13-8-20(2)15-25(27)28)19-30(39)35-14-5-7-22(32)17-35/h8-13,15-16,18,22H,4-7,14,17,19,32H2,1-3H3,(H,34,40).
What are the key properties of 1-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide?
1-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide has a molecular weight of 540.67 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide is sourced from PubChem (CID 118711086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).