2-methyl-1-[(4R,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-phenylsulfanylpropan-1-one

C27H32N2OS — CID 15256250

IUPAC2-methyl-1-[(4R,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-phenylsulfanylpropan-1-one
SMILESCC(CSc1ccccc1)C(=O)n1nc2c(c1-c1ccccc1)[C@H](C)CC[C@H]2C(C)C
InChIInChI=1S/C27H32N2OS/c1-18(2)23-16-15-19(3)24-25(23)28-29(26(24)21-11-7-5-8-12-21)27(30)20(4)17-31-22-13-9-6-10-14-22/h5-14,18-20,23H,15-17H2,1-4H3/t19-,20?,23+/m1/s1
InChIKeyZXENBXVMKDWNOV-HUJVSABWSA-N
MW432.63 g/mol
LogP7.26
Rot. Bonds6

About 2-methyl-1-[(4R,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-phenylsulfanylpropan-1-one

2-methyl-1-[(4R,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-phenylsulfanylpropan-1-one (PubChem CID 15256250) has the molecular formula C27H32N2OS and a molecular weight of 432.63 g/mol. Its IUPAC name is 2-methyl-1-[(4R,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-phenylsulfanylpropan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(4R,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-phenylsulfanylpropan-1-one
PubChem CID15256250
Molecular FormulaC27H32N2OS
Molecular Weight432.63 g/mol
Exact Mass432.22
IUPAC Name2-methyl-1-[(4R,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-phenylsulfanylpropan-1-one
SMILESCC(CSc1ccccc1)C(=O)n1nc2c(c1-c1ccccc1)[C@H](C)CC[C@H]2C(C)C
InChIInChI=1S/C27H32N2OS/c1-18(2)23-16-15-19(3)24-25(23)28-29(26(24)21-11-7-5-8-12-21)27(30)20(4)17-31-22-13-9-6-10-14-22/h5-14,18-20,23H,15-17H2,1-4H3/t19-,20?,23+/m1/s1
InChIKeyZXENBXVMKDWNOV-HUJVSABWSA-N
XLogP7.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.63
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4R,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-phenylsulfanylpropan-1-one?
The IUPAC name of 2-methyl-1-[(4R,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-phenylsulfanylpropan-1-one (CID 15256250) is 2-methyl-1-[(4R,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-phenylsulfanylpropan-1-one.
What is the SMILES notation for 2-methyl-1-[(4R,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-phenylsulfanylpropan-1-one?
The canonical SMILES for 2-methyl-1-[(4R,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-phenylsulfanylpropan-1-one is CC(CSc1ccccc1)C(=O)n1nc2c(c1-c1ccccc1)[C@H](C)CC[C@H]2C(C)C.
What is the InChIKey of 2-methyl-1-[(4R,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-phenylsulfanylpropan-1-one?
The InChIKey is ZXENBXVMKDWNOV-HUJVSABWSA-N. The full InChI is InChI=1S/C27H32N2OS/c1-18(2)23-16-15-19(3)24-25(23)28-29(26(24)21-11-7-5-8-12-21)27(30)20(4)17-31-22-13-9-6-10-14-22/h5-14,18-20,23H,15-17H2,1-4H3/t19-,20?,23+/m1/s1.
What are the key properties of 2-methyl-1-[(4R,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-phenylsulfanylpropan-1-one?
2-methyl-1-[(4R,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-phenylsulfanylpropan-1-one has a molecular weight of 432.63 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4R,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-phenylsulfanylpropan-1-one is sourced from PubChem (CID 15256250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).