ethyl (3aR,7S,7aS)-1-benzyl-7-iodo-2-methyl-3a,4,5,6,7,7a-hexahydroindole-3-carboxylate

C19H24INO2 — CID 15226566

IUPACethyl (3aR,7S,7aS)-1-benzyl-7-iodo-2-methyl-3a,4,5,6,7,7a-hexahydroindole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)[C@H]2[C@@H]1CCC[C@@H]2I
InChIInChI=1S/C19H24INO2/c1-3-23-19(22)17-13(2)21(12-14-8-5-4-6-9-14)18-15(17)10-7-11-16(18)20/h4-6,8-9,15-16,18H,3,7,10-12H2,1-2H3/t15-,16+,18+/m1/s1
InChIKeyZXTQBURRRHXSFB-RYRKJORJSA-N
MW425.31 g/mol
LogP4.31
Rot. Bonds4

About ethyl (3aR,7S,7aS)-1-benzyl-7-iodo-2-methyl-3a,4,5,6,7,7a-hexahydroindole-3-carboxylate

ethyl (3aR,7S,7aS)-1-benzyl-7-iodo-2-methyl-3a,4,5,6,7,7a-hexahydroindole-3-carboxylate (PubChem CID 15226566) has the molecular formula C19H24INO2 and a molecular weight of 425.31 g/mol. Its IUPAC name is ethyl (3aR,7S,7aS)-1-benzyl-7-iodo-2-methyl-3a,4,5,6,7,7a-hexahydroindole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,7S,7aS)-1-benzyl-7-iodo-2-methyl-3a,4,5,6,7,7a-hexahydroindole-3-carboxylate
PubChem CID15226566
Molecular FormulaC19H24INO2
Molecular Weight425.31 g/mol
Exact Mass425.09
IUPAC Nameethyl (3aR,7S,7aS)-1-benzyl-7-iodo-2-methyl-3a,4,5,6,7,7a-hexahydroindole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)[C@H]2[C@@H]1CCC[C@@H]2I
InChIInChI=1S/C19H24INO2/c1-3-23-19(22)17-13(2)21(12-14-8-5-4-6-9-14)18-15(17)10-7-11-16(18)20/h4-6,8-9,15-16,18H,3,7,10-12H2,1-2H3/t15-,16+,18+/m1/s1
InChIKeyZXTQBURRRHXSFB-RYRKJORJSA-N
XLogP4.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

diethyl 1-benzyl-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 1015745
methyl 1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
CID 15271867
methyl (2E)-2-(1-benzylpyrrolidin-2-ylidene)-2-phenylacetate
CID 11098844
ethyl 1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
CID 15981808
ethyl (4R)-1-benzyl-4-butyl-2-methyl-4H-pyridine-3-carboxylate
CID 51355799
prop-2-enyl 1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
CID 134843182
methyl 1-benzyl-2-methyl-2,5-diphenyl-3H-pyrrole-4-carboxylate
CID 134850144
Methyl 1-benzyl-3-methyl-2,5-diphenyl-2,3-dihydropyrrole-4-carboxylate
CID 134850145
tert-butyl 1-benzyl-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate
CID 134940366
ethyl (2S,3S,4Z,7E)-1-benzyl-5-butyl-2-methyl-3-phenyl-3,6-dihydro-2H-azocine-7-carboxylate
CID 135014482
ethyl (2S,3S,7E)-1-benzyl-2,4-dimethyl-3-phenyl-3,4,5,6-tetrahydro-2H-azocine-7-carboxylate
CID 135014780
ethyl 3,3-diphenyl-2H-indolizine-1-carboxylate
CID 135027685

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,7S,7aS)-1-benzyl-7-iodo-2-methyl-3a,4,5,6,7,7a-hexahydroindole-3-carboxylate?
The IUPAC name of ethyl (3aR,7S,7aS)-1-benzyl-7-iodo-2-methyl-3a,4,5,6,7,7a-hexahydroindole-3-carboxylate (CID 15226566) is ethyl (3aR,7S,7aS)-1-benzyl-7-iodo-2-methyl-3a,4,5,6,7,7a-hexahydroindole-3-carboxylate.
What is the SMILES notation for ethyl (3aR,7S,7aS)-1-benzyl-7-iodo-2-methyl-3a,4,5,6,7,7a-hexahydroindole-3-carboxylate?
The canonical SMILES for ethyl (3aR,7S,7aS)-1-benzyl-7-iodo-2-methyl-3a,4,5,6,7,7a-hexahydroindole-3-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccccc2)[C@H]2[C@@H]1CCC[C@@H]2I.
What is the InChIKey of ethyl (3aR,7S,7aS)-1-benzyl-7-iodo-2-methyl-3a,4,5,6,7,7a-hexahydroindole-3-carboxylate?
The InChIKey is ZXTQBURRRHXSFB-RYRKJORJSA-N. The full InChI is InChI=1S/C19H24INO2/c1-3-23-19(22)17-13(2)21(12-14-8-5-4-6-9-14)18-15(17)10-7-11-16(18)20/h4-6,8-9,15-16,18H,3,7,10-12H2,1-2H3/t15-,16+,18+/m1/s1.
What are the key properties of ethyl (3aR,7S,7aS)-1-benzyl-7-iodo-2-methyl-3a,4,5,6,7,7a-hexahydroindole-3-carboxylate?
ethyl (3aR,7S,7aS)-1-benzyl-7-iodo-2-methyl-3a,4,5,6,7,7a-hexahydroindole-3-carboxylate has a molecular weight of 425.31 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,7S,7aS)-1-benzyl-7-iodo-2-methyl-3a,4,5,6,7,7a-hexahydroindole-3-carboxylate is sourced from PubChem (CID 15226566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).