2-[3-[[[(4S)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]indol-1-yl]acetamide

C26H29N5O — CID 42292655

IUPAC2-[3-[[[(4S)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]indol-1-yl]acetamide
SMILESCc1cccc(-n2ncc3c2CCC[C@@H]3NCc2cn(CC(N)=O)c3ccccc23)c1C
InChIInChI=1S/C26H29N5O/c1-17-7-5-11-23(18(17)2)31-25-12-6-9-22(21(25)14-29-31)28-13-19-15-30(16-26(27)32)24-10-4-3-8-20(19)24/h3-5,7-8,10-11,14-15,22,28H,6,9,12-13,16H2,1-2H3,(H2,27,32)/t22-/m0/s1
InChIKeyLISKTHGLIAROMH-QFIPXVFZSA-N
MW427.55 g/mol
LogP4.10
Rot. Bonds6

About 2-[3-[[[(4S)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]indol-1-yl]acetamide

2-[3-[[[(4S)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]indol-1-yl]acetamide (PubChem CID 42292655) has the molecular formula C26H29N5O and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-[3-[[[(4S)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]indol-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-[[[(4S)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]indol-1-yl]acetamide
PubChem CID42292655
Molecular FormulaC26H29N5O
Molecular Weight427.55 g/mol
Exact Mass427.24
IUPAC Name2-[3-[[[(4S)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]indol-1-yl]acetamide
SMILESCc1cccc(-n2ncc3c2CCC[C@@H]3NCc2cn(CC(N)=O)c3ccccc23)c1C
InChIInChI=1S/C26H29N5O/c1-17-7-5-11-23(18(17)2)31-25-12-6-9-22(21(25)14-29-31)28-13-19-15-30(16-26(27)32)24-10-4-3-8-20(19)24/h3-5,7-8,10-11,14-15,22,28H,6,9,12-13,16H2,1-2H3,(H2,27,32)/t22-/m0/s1
InChIKeyLISKTHGLIAROMH-QFIPXVFZSA-N
XLogP4.10
TPSA77.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[[(4S)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]indol-1-yl]acetamide with MolForge

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Related Compounds

4-[[[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]-2,6-dimethoxyphenol
CID 45180985
2-amino-N-[(4R)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylpropanamide
CID 97135012
1-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-propylurea
CID 72867683
N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,5-dimethylfuran-2-carboxamide
CID 24791124
N-cyclobutyl-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 45202811
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4R)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide
CID 42286140
N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 24817171
N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidine-1-sulfonamide
CID 72863166
3-methyl-N-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-benzofuran-2-carboxamide
CID 129104723
N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(oxazinan-2-yl)propanamide
CID 24817020
2-[3-(ethylaminomethyl)indol-1-yl]acetamide
CID 66409295
N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxamide
CID 72915221

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[(4S)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]indol-1-yl]acetamide?
The IUPAC name of 2-[3-[[[(4S)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]indol-1-yl]acetamide (CID 42292655) is 2-[3-[[[(4S)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]indol-1-yl]acetamide.
What is the SMILES notation for 2-[3-[[[(4S)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]indol-1-yl]acetamide?
The canonical SMILES for 2-[3-[[[(4S)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]indol-1-yl]acetamide is Cc1cccc(-n2ncc3c2CCC[C@@H]3NCc2cn(CC(N)=O)c3ccccc23)c1C.
What is the InChIKey of 2-[3-[[[(4S)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]indol-1-yl]acetamide?
The InChIKey is LISKTHGLIAROMH-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29N5O/c1-17-7-5-11-23(18(17)2)31-25-12-6-9-22(21(25)14-29-31)28-13-19-15-30(16-26(27)32)24-10-4-3-8-20(19)24/h3-5,7-8,10-11,14-15,22,28H,6,9,12-13,16H2,1-2H3,(H2,27,32)/t22-/m0/s1.
What are the key properties of 2-[3-[[[(4S)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]indol-1-yl]acetamide?
2-[3-[[[(4S)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]indol-1-yl]acetamide has a molecular weight of 427.55 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[(4S)-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]indol-1-yl]acetamide is sourced from PubChem (CID 42292655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).