methyl (6aR,9R)-7-(3-chloropropanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate

C19H21ClN2O3 — CID 11302881

IUPACmethyl (6aR,9R)-7-(3-chloropropanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
SMILESCOC(=O)[C@@H]1CC2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)CCCl)C1
InChIInChI=1S/C19H21ClN2O3/c1-25-19(24)12-7-14-13-3-2-4-15-18(13)11(9-21-15)8-16(14)22(10-12)17(23)5-6-20/h2-4,9,12,14,16,21H,5-8,10H2,1H3/t12-,14?,16-/m1/s1
InChIKeyLIIZXAIVCKHCGM-QXDOLYAVSA-N
MW360.84 g/mol
LogP2.83
Rot. Bonds3

About methyl (6aR,9R)-7-(3-chloropropanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate

methyl (6aR,9R)-7-(3-chloropropanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate (PubChem CID 11302881) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is methyl (6aR,9R)-7-(3-chloropropanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate.

Molecular Properties

Compound Namemethyl (6aR,9R)-7-(3-chloropropanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
PubChem CID11302881
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Namemethyl (6aR,9R)-7-(3-chloropropanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
SMILESCOC(=O)[C@@H]1CC2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)CCCl)C1
InChIInChI=1S/C19H21ClN2O3/c1-25-19(24)12-7-14-13-3-2-4-15-18(13)11(9-21-15)8-16(14)22(10-12)17(23)5-6-20/h2-4,9,12,14,16,21H,5-8,10H2,1H3/t12-,14?,16-/m1/s1
InChIKeyLIIZXAIVCKHCGM-QXDOLYAVSA-N
XLogP2.83
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (6aR,9R)-7-(3-chloropropanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate?
The IUPAC name of methyl (6aR,9R)-7-(3-chloropropanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate (CID 11302881) is methyl (6aR,9R)-7-(3-chloropropanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate.
What is the SMILES notation for methyl (6aR,9R)-7-(3-chloropropanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate?
The canonical SMILES for methyl (6aR,9R)-7-(3-chloropropanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate is COC(=O)[C@@H]1CC2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)CCCl)C1.
What is the InChIKey of methyl (6aR,9R)-7-(3-chloropropanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate?
The InChIKey is LIIZXAIVCKHCGM-QXDOLYAVSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-25-19(24)12-7-14-13-3-2-4-15-18(13)11(9-21-15)8-16(14)22(10-12)17(23)5-6-20/h2-4,9,12,14,16,21H,5-8,10H2,1H3/t12-,14?,16-/m1/s1.
What are the key properties of methyl (6aR,9R)-7-(3-chloropropanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate?
methyl (6aR,9R)-7-(3-chloropropanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate has a molecular weight of 360.84 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6aR,9R)-7-(3-chloropropanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate is sourced from PubChem (CID 11302881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).