3-hydroxybutan-2-yl (6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate

C21H28N2O3 — CID 23844126

IUPAC3-hydroxybutan-2-yl (6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
SMILESCC(O)C(C)OC(=O)[C@@H]1CC2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
InChIInChI=1S/C21H28N2O3/c1-12(24)13(2)26-21(25)15-8-17-16-6-5-7-18-20(16)14(10-22(18)3)9-19(17)23(4)11-15/h5-7,10,12-13,15,17,19,24H,8-9,11H2,1-4H3/t12?,13?,15-,17?,19-/m1/s1
InChIKeyYLCYDARNSJPGCV-MSQSJFQCSA-N
MW356.47 g/mol
LogP2.45
Rot. Bonds3

About 3-hydroxybutan-2-yl (6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate

3-hydroxybutan-2-yl (6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate (PubChem CID 23844126) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 3-hydroxybutan-2-yl (6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate.

Molecular Properties

Compound Name3-hydroxybutan-2-yl (6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
PubChem CID23844126
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name3-hydroxybutan-2-yl (6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
SMILESCC(O)C(C)OC(=O)[C@@H]1CC2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
InChIInChI=1S/C21H28N2O3/c1-12(24)13(2)26-21(25)15-8-17-16-6-5-7-18-20(16)14(10-22(18)3)9-19(17)23(4)11-15/h5-7,10,12-13,15,17,19,24H,8-9,11H2,1-4H3/t12?,13?,15-,17?,19-/m1/s1
InChIKeyYLCYDARNSJPGCV-MSQSJFQCSA-N
XLogP2.45
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutan-2-yl (6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate?
The IUPAC name of 3-hydroxybutan-2-yl (6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate (CID 23844126) is 3-hydroxybutan-2-yl (6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate.
What is the SMILES notation for 3-hydroxybutan-2-yl (6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate?
The canonical SMILES for 3-hydroxybutan-2-yl (6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate is CC(O)C(C)OC(=O)[C@@H]1CC2c3cccc4c3c(cn4C)C[C@H]2N(C)C1.
What is the InChIKey of 3-hydroxybutan-2-yl (6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate?
The InChIKey is YLCYDARNSJPGCV-MSQSJFQCSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-12(24)13(2)26-21(25)15-8-17-16-6-5-7-18-20(16)14(10-22(18)3)9-19(17)23(4)11-15/h5-7,10,12-13,15,17,19,24H,8-9,11H2,1-4H3/t12?,13?,15-,17?,19-/m1/s1.
What are the key properties of 3-hydroxybutan-2-yl (6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate?
3-hydroxybutan-2-yl (6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutan-2-yl (6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate is sourced from PubChem (CID 23844126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).