[(2S)-1-[(3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate

C24H26N2O3 — CID 71078823

IUPAC[(2S)-1-[(3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)N1N=C2c3cc(C)ccc3CC[C@H]2[C@H]1c1ccc(C)cc1
InChIInChI=1S/C24H26N2O3/c1-14-5-9-19(10-6-14)23-20-12-11-18-8-7-15(2)13-21(18)22(20)25-26(23)24(28)16(3)29-17(4)27/h5-10,13,16,20,23H,11-12H2,1-4H3/t16-,20+,23+/m0/s1
InChIKeyALEMOVQWOQGLNX-LERMDLETSA-N
MW390.48 g/mol
LogP4.11
Rot. Bonds3

About [(2S)-1-[(3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate

[(2S)-1-[(3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate (PubChem CID 71078823) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is [(2S)-1-[(3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[(3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate
PubChem CID71078823
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name[(2S)-1-[(3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)N1N=C2c3cc(C)ccc3CC[C@H]2[C@H]1c1ccc(C)cc1
InChIInChI=1S/C24H26N2O3/c1-14-5-9-19(10-6-14)23-20-12-11-18-8-7-15(2)13-21(18)22(20)25-26(23)24(28)16(3)29-17(4)27/h5-10,13,16,20,23H,11-12H2,1-4H3/t16-,20+,23+/m0/s1
InChIKeyALEMOVQWOQGLNX-LERMDLETSA-N
XLogP4.11
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate?
The IUPAC name of [(2S)-1-[(3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate (CID 71078823) is [(2S)-1-[(3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[(3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [(2S)-1-[(3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)N1N=C2c3cc(C)ccc3CC[C@H]2[C@H]1c1ccc(C)cc1.
What is the InChIKey of [(2S)-1-[(3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate?
The InChIKey is ALEMOVQWOQGLNX-LERMDLETSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-14-5-9-19(10-6-14)23-20-12-11-18-8-7-15(2)13-21(18)22(20)25-26(23)24(28)16(3)29-17(4)27/h5-10,13,16,20,23H,11-12H2,1-4H3/t16-,20+,23+/m0/s1.
What are the key properties of [(2S)-1-[(3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate?
[(2S)-1-[(3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate has a molecular weight of 390.48 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 71078823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).