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

C33H40N6O3 — CID 118711088

IUPACN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCCC(N(C)C)C4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C33H40N6O3/c1-6-8-31(40)28-18-34-39(23(28)3)25-13-11-24(12-14-25)35-33(42)29-20-38(30-15-10-22(2)17-27(29)30)21-32(41)37-16-7-9-26(19-37)36(4)5/h10-15,17-18,20,26H,6-9,16,19,21H2,1-5H3,(H,35,42)
InChIKeyMQQQMEUUNLSUHC-UHFFFAOYSA-N
MW568.72 g/mol
LogP5.23
Rot. Bonds9

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

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide (PubChem CID 118711088) has the molecular formula C33H40N6O3 and a molecular weight of 568.72 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide
PubChem CID118711088
Molecular FormulaC33H40N6O3
Molecular Weight568.72 g/mol
Exact Mass568.32
IUPAC NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCCC(N(C)C)C4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C33H40N6O3/c1-6-8-31(40)28-18-34-39(23(28)3)25-13-11-24(12-14-25)35-33(42)29-20-38(30-15-10-22(2)17-27(29)30)21-32(41)37-16-7-9-26(19-37)36(4)5/h10-15,17-18,20,26H,6-9,16,19,21H2,1-5H3,(H,35,42)
InChIKeyMQQQMEUUNLSUHC-UHFFFAOYSA-N
XLogP5.23
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide?
The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide (CID 118711088) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide.
What is the SMILES notation for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide?
The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCCC(N(C)C)C4)c4ccc(C)cc34)cc2)c1C.
What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide?
The InChIKey is MQQQMEUUNLSUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O3/c1-6-8-31(40)28-18-34-39(23(28)3)25-13-11-24(12-14-25)35-33(42)29-20-38(30-15-10-22(2)17-27(29)30)21-32(41)37-16-7-9-26(19-37)36(4)5/h10-15,17-18,20,26H,6-9,16,19,21H2,1-5H3,(H,35,42).
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide has a molecular weight of 568.72 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide is sourced from PubChem (CID 118711088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).