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

C30H36N6O3 — CID 118711072

IUPACN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-methylindole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)NCCN(C)C)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C30H36N6O3/c1-6-7-28(37)25-17-32-36(21(25)3)23-11-9-22(10-12-23)33-30(39)26-18-35(19-29(38)31-14-15-34(4)5)27-13-8-20(2)16-24(26)27/h8-13,16-18H,6-7,14-15,19H2,1-5H3,(H,31,38)(H,33,39)
InChIKeyFVKOJVJLHWEDJS-UHFFFAOYSA-N
MW528.66 g/mol
LogP4.36
Rot. Bonds11

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

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-methylindole-3-carboxamide (PubChem CID 118711072) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-methylindole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-methylindole-3-carboxamide
PubChem CID118711072
Molecular FormulaC30H36N6O3
Molecular Weight528.66 g/mol
Exact Mass528.28
IUPAC NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-methylindole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)NCCN(C)C)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C30H36N6O3/c1-6-7-28(37)25-17-32-36(21(25)3)23-11-9-22(10-12-23)33-30(39)26-18-35(19-29(38)31-14-15-34(4)5)27-13-8-20(2)16-24(26)27/h8-13,16-18H,6-7,14-15,19H2,1-5H3,(H,31,38)(H,33,39)
InChIKeyFVKOJVJLHWEDJS-UHFFFAOYSA-N
XLogP4.36
TPSA101.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 54.36
H-Bond Donors ≤ 52
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-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-methylindole-3-carboxamide?
The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-methylindole-3-carboxamide (CID 118711072) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-methylindole-3-carboxamide.
What is the SMILES notation for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-methylindole-3-carboxamide?
The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-methylindole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)NCCN(C)C)c4ccc(C)cc34)cc2)c1C.
What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-methylindole-3-carboxamide?
The InChIKey is FVKOJVJLHWEDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-6-7-28(37)25-17-32-36(21(25)3)23-11-9-22(10-12-23)33-30(39)26-18-35(19-29(38)31-14-15-34(4)5)27-13-8-20(2)16-24(26)27/h8-13,16-18H,6-7,14-15,19H2,1-5H3,(H,31,38)(H,33,39).
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-methylindole-3-carboxamide?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-methylindole-3-carboxamide has a molecular weight of 528.66 g/mol, XLogP of 4.36, 11 rotatable bonds, 2 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-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-methylindole-3-carboxamide is sourced from PubChem (CID 118711072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).