1-benzyl-N-[4-(3-benzyl-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]pyrazole-4-carboxamide

C33H31N5O2 — CID 149463304

IUPAC1-benzyl-N-[4-(3-benzyl-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccnc(NC(=O)c4cnn(Cc5ccccc5)c4)c3)c2Cc2ccccc2)C1
InChIInChI=1S/C33H31N5O2/c1-33(2)17-27-30(28(39)18-33)26(15-22-9-5-3-6-10-22)31(36-27)24-13-14-34-29(16-24)37-32(40)25-19-35-38(21-25)20-23-11-7-4-8-12-23/h3-14,16,19,21,36H,15,17-18,20H2,1-2H3,(H,34,37,40)
InChIKeyYZXWYLJFTMDUHC-UHFFFAOYSA-N
MW529.64 g/mol
LogP6.32
Rot. Bonds7

About 1-benzyl-N-[4-(3-benzyl-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]pyrazole-4-carboxamide

1-benzyl-N-[4-(3-benzyl-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]pyrazole-4-carboxamide (PubChem CID 149463304) has the molecular formula C33H31N5O2 and a molecular weight of 529.64 g/mol. Its IUPAC name is 1-benzyl-N-[4-(3-benzyl-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-(3-benzyl-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]pyrazole-4-carboxamide
PubChem CID149463304
Molecular FormulaC33H31N5O2
Molecular Weight529.64 g/mol
Exact Mass529.25
IUPAC Name1-benzyl-N-[4-(3-benzyl-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccnc(NC(=O)c4cnn(Cc5ccccc5)c4)c3)c2Cc2ccccc2)C1
InChIInChI=1S/C33H31N5O2/c1-33(2)17-27-30(28(39)18-33)26(15-22-9-5-3-6-10-22)31(36-27)24-13-14-34-29(16-24)37-32(40)25-19-35-38(21-25)20-23-11-7-4-8-12-23/h3-14,16,19,21,36H,15,17-18,20H2,1-2H3,(H,34,37,40)
InChIKeyYZXWYLJFTMDUHC-UHFFFAOYSA-N
XLogP6.32
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-benzyl-N-[4-(3-benzyl-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]pyrazole-4-carboxamide with MolForge

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Related Compounds

2-(2-amino-4-pyridinyl)-3-benzyl-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
CID 159242491
N-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2H-triazole-4-carboxamide
CID 158370591
3-[(4-benzylphenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
CID 149190220
N-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2H-pyrrole-3-carboxamide
CID 159970460
3-benzyl-2-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-N,6-dimethyl-4-oxo-N-propyl-5,7-dihydro-1H-indole-6-carboxamide
CID 153140168
N-[4-(3-benzyl-6-formyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]acetamide
CID 159115979
N-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-(2-methylpyrazol-3-yl)acetamide
CID 161137170
3-benzyl-2-[2-[(4-fluorobenzoyl)amino]-4-pyridinyl]-N-(2-hydroxyethyl)-N-methyl-4-oxo-1,5,6,7-tetrahydroindole-6-carboxamide
CID 153167592
1-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-3-cyclopropylurea
CID 149198875
1-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-3-pyridin-4-ylurea
CID 157400264
3-[(3,5-dichlorophenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
CID 147292718
N-[4-[(4aR,5aR)-3-benzyl-4-oxo-4a,5,5a,6-tetrahydro-1H-cyclopropa[f]indol-2-yl]-2-pyridinyl]acetamide
CID 148512859

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-(3-benzyl-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[4-(3-benzyl-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]pyrazole-4-carboxamide (CID 149463304) is 1-benzyl-N-[4-(3-benzyl-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-(3-benzyl-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-(3-benzyl-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]pyrazole-4-carboxamide is CC1(C)CC(=O)c2c([nH]c(-c3ccnc(NC(=O)c4cnn(Cc5ccccc5)c4)c3)c2Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-N-[4-(3-benzyl-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]pyrazole-4-carboxamide?
The InChIKey is YZXWYLJFTMDUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O2/c1-33(2)17-27-30(28(39)18-33)26(15-22-9-5-3-6-10-22)31(36-27)24-13-14-34-29(16-24)37-32(40)25-19-35-38(21-25)20-23-11-7-4-8-12-23/h3-14,16,19,21,36H,15,17-18,20H2,1-2H3,(H,34,37,40).
What are the key properties of 1-benzyl-N-[4-(3-benzyl-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]pyrazole-4-carboxamide?
1-benzyl-N-[4-(3-benzyl-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 529.64 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-(3-benzyl-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 149463304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).