methyl (3aR,9bS)-2,9b-dimethyl-1-(2-nitrophenyl)sulfonyl-4,5-dihydro-3aH-benzo[g]indole-3-carboxylate

C22H22N2O6S — CID 132595347

IUPACmethyl (3aR,9bS)-2,9b-dimethyl-1-(2-nitrophenyl)sulfonyl-4,5-dihydro-3aH-benzo[g]indole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@]2(C)c3ccccc3CC[C@H]12
InChIInChI=1S/C22H22N2O6S/c1-14-20(21(25)30-3)17-13-12-15-8-4-5-9-16(15)22(17,2)23(14)31(28,29)19-11-7-6-10-18(19)24(26)27/h4-11,17H,12-13H2,1-3H3/t17-,22-/m1/s1
InChIKeyHHCHIAQVOVBTDL-VGOFRKELSA-N
MW442.49 g/mol
LogP3.52
Rot. Bonds4

About methyl (3aR,9bS)-2,9b-dimethyl-1-(2-nitrophenyl)sulfonyl-4,5-dihydro-3aH-benzo[g]indole-3-carboxylate

methyl (3aR,9bS)-2,9b-dimethyl-1-(2-nitrophenyl)sulfonyl-4,5-dihydro-3aH-benzo[g]indole-3-carboxylate (PubChem CID 132595347) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is methyl (3aR,9bS)-2,9b-dimethyl-1-(2-nitrophenyl)sulfonyl-4,5-dihydro-3aH-benzo[g]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,9bS)-2,9b-dimethyl-1-(2-nitrophenyl)sulfonyl-4,5-dihydro-3aH-benzo[g]indole-3-carboxylate
PubChem CID132595347
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Namemethyl (3aR,9bS)-2,9b-dimethyl-1-(2-nitrophenyl)sulfonyl-4,5-dihydro-3aH-benzo[g]indole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@]2(C)c3ccccc3CC[C@H]12
InChIInChI=1S/C22H22N2O6S/c1-14-20(21(25)30-3)17-13-12-15-8-4-5-9-16(15)22(17,2)23(14)31(28,29)19-11-7-6-10-18(19)24(26)27/h4-11,17H,12-13H2,1-3H3/t17-,22-/m1/s1
InChIKeyHHCHIAQVOVBTDL-VGOFRKELSA-N
XLogP3.52
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,9bS)-2,9b-dimethyl-1-(2-nitrophenyl)sulfonyl-4,5-dihydro-3aH-benzo[g]indole-3-carboxylate?
The IUPAC name of methyl (3aR,9bS)-2,9b-dimethyl-1-(2-nitrophenyl)sulfonyl-4,5-dihydro-3aH-benzo[g]indole-3-carboxylate (CID 132595347) is methyl (3aR,9bS)-2,9b-dimethyl-1-(2-nitrophenyl)sulfonyl-4,5-dihydro-3aH-benzo[g]indole-3-carboxylate.
What is the SMILES notation for methyl (3aR,9bS)-2,9b-dimethyl-1-(2-nitrophenyl)sulfonyl-4,5-dihydro-3aH-benzo[g]indole-3-carboxylate?
The canonical SMILES for methyl (3aR,9bS)-2,9b-dimethyl-1-(2-nitrophenyl)sulfonyl-4,5-dihydro-3aH-benzo[g]indole-3-carboxylate is COC(=O)C1=C(C)N(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@]2(C)c3ccccc3CC[C@H]12.
What is the InChIKey of methyl (3aR,9bS)-2,9b-dimethyl-1-(2-nitrophenyl)sulfonyl-4,5-dihydro-3aH-benzo[g]indole-3-carboxylate?
The InChIKey is HHCHIAQVOVBTDL-VGOFRKELSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-14-20(21(25)30-3)17-13-12-15-8-4-5-9-16(15)22(17,2)23(14)31(28,29)19-11-7-6-10-18(19)24(26)27/h4-11,17H,12-13H2,1-3H3/t17-,22-/m1/s1.
What are the key properties of methyl (3aR,9bS)-2,9b-dimethyl-1-(2-nitrophenyl)sulfonyl-4,5-dihydro-3aH-benzo[g]indole-3-carboxylate?
methyl (3aR,9bS)-2,9b-dimethyl-1-(2-nitrophenyl)sulfonyl-4,5-dihydro-3aH-benzo[g]indole-3-carboxylate has a molecular weight of 442.49 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,9bS)-2,9b-dimethyl-1-(2-nitrophenyl)sulfonyl-4,5-dihydro-3aH-benzo[g]indole-3-carboxylate is sourced from PubChem (CID 132595347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).