N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indole-3-carboxamide

C32H36N6O3 — CID 118711179

IUPACN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4C[C@@H]5C[C@H]4CN5C)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C32H36N6O3/c1-5-6-30(39)27-15-33-38(21(27)3)23-10-8-22(9-11-23)34-32(41)28-18-36(29-12-7-20(2)13-26(28)29)19-31(40)37-17-24-14-25(37)16-35(24)4/h7-13,15,18,24-25H,5-6,14,16-17,19H2,1-4H3,(H,34,41)/t24-,25-/m0/s1
InChIKeyQADYICPXCLUKAL-DQEYMECFSA-N
MW552.68 g/mol
LogP4.59
Rot. Bonds8

About N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indole-3-carboxamide

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indole-3-carboxamide (PubChem CID 118711179) has the molecular formula C32H36N6O3 and a molecular weight of 552.68 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indole-3-carboxamide
PubChem CID118711179
Molecular FormulaC32H36N6O3
Molecular Weight552.68 g/mol
Exact Mass552.28
IUPAC NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4C[C@@H]5C[C@H]4CN5C)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C32H36N6O3/c1-5-6-30(39)27-15-33-38(21(27)3)23-10-8-22(9-11-23)34-32(41)28-18-36(29-12-7-20(2)13-26(28)29)19-31(40)37-17-24-14-25(37)16-35(24)4/h7-13,15,18,24-25H,5-6,14,16-17,19H2,1-4H3,(H,34,41)/t24-,25-/m0/s1
InChIKeyQADYICPXCLUKAL-DQEYMECFSA-N
XLogP4.59
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 54.59
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]-5-methyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indole-3-carboxamide?
The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indole-3-carboxamide (CID 118711179) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indole-3-carboxamide.
What is the SMILES notation for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indole-3-carboxamide?
The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4C[C@@H]5C[C@H]4CN5C)c4ccc(C)cc34)cc2)c1C.
What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indole-3-carboxamide?
The InChIKey is QADYICPXCLUKAL-DQEYMECFSA-N. The full InChI is InChI=1S/C32H36N6O3/c1-5-6-30(39)27-15-33-38(21(27)3)23-10-8-22(9-11-23)34-32(41)28-18-36(29-12-7-20(2)13-26(28)29)19-31(40)37-17-24-14-25(37)16-35(24)4/h7-13,15,18,24-25H,5-6,14,16-17,19H2,1-4H3,(H,34,41)/t24-,25-/m0/s1.
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indole-3-carboxamide?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indole-3-carboxamide has a molecular weight of 552.68 g/mol, XLogP of 4.59, 8 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]-5-methyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indole-3-carboxamide is sourced from PubChem (CID 118711179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).