2-(oxolan-2-yl)propyl (6aR,10aR)-4-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;hydrobromide

C28H41BrN2O3 — CID 70430241

IUPAC2-(oxolan-2-yl)propyl (6aR,10aR)-4-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;hydrobromide
SMILESBr.CCCN1CC(C(=O)OCC(C)C2CCCO2)C[C@@H]2c3cccc4c3c(cn4C(C)C)C[C@H]21
InChIInChI=1S/C28H40N2O3.BrH/c1-5-11-29-15-21(28(31)33-17-19(4)26-10-7-12-32-26)13-23-22-8-6-9-24-27(22)20(14-25(23)29)16-30(24)18(2)3;/h6,8-9,16,18-19,21,23,25-26H,5,7,10-15,17H2,1-4H3;1H/t19?,21?,23-,25-,26?;/m1./s1
InChIKeyYBTPHHQYEWCNBV-FEOVXFKESA-N
MW533.55 g/mol
LogP5.90
Rot. Bonds7

About 2-(oxolan-2-yl)propyl (6aR,10aR)-4-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;hydrobromide

2-(oxolan-2-yl)propyl (6aR,10aR)-4-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;hydrobromide (PubChem CID 70430241) has the molecular formula C28H41BrN2O3 and a molecular weight of 533.55 g/mol. Its IUPAC name is 2-(oxolan-2-yl)propyl (6aR,10aR)-4-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;hydrobromide.

Molecular Properties

Compound Name2-(oxolan-2-yl)propyl (6aR,10aR)-4-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;hydrobromide
PubChem CID70430241
Molecular FormulaC28H41BrN2O3
Molecular Weight533.55 g/mol
Exact Mass532.23
IUPAC Name2-(oxolan-2-yl)propyl (6aR,10aR)-4-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;hydrobromide
SMILESBr.CCCN1CC(C(=O)OCC(C)C2CCCO2)C[C@@H]2c3cccc4c3c(cn4C(C)C)C[C@H]21
InChIInChI=1S/C28H40N2O3.BrH/c1-5-11-29-15-21(28(31)33-17-19(4)26-10-7-12-32-26)13-23-22-8-6-9-24-27(22)20(14-25(23)29)16-30(24)18(2)3;/h6,8-9,16,18-19,21,23,25-26H,5,7,10-15,17H2,1-4H3;1H/t19?,21?,23-,25-,26?;/m1./s1
InChIKeyYBTPHHQYEWCNBV-FEOVXFKESA-N
XLogP5.90
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(oxolan-2-yl)propyl (6aR,10aR)-4-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;hydrobromide with MolForge

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Related Compounds

cyclohexyl (6aR,9R)-7-ethyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;hydrochloride
CID 67833447
(6aR,10aR)-7-ethyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylic acid
CID 57193212
3-hydroxybutan-2-yl (6aR,9R,10aR)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
CID 3034814
[(6aR,9R,10aR)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl cyclopentanecarboxylate
CID 11794958
[2-(3-hydroxyphenyl)-2-oxoethyl] (6aR,9R,10aR)-4-(cyclopropylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
CID 70429961
(6aR)-7-ethyl-N-pentyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 173375710
(6aR,9R,10aR)-N-cyclohexyl-7-methyl-4-propan-2-yl-N-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 139726927
(6aS,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 67750439
2-oxopropyl (6aR,9R)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
CID 22839906
3-(oxan-4-yl)propyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
CID 18610676
(6aR,9R,10aR)-N-cyclooctyl-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 67875562
[(6aR,10aR)-7-methyl-4-propan-2-yl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-9-yl]methyl cyclopentanecarboxylate
CID 10548564

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-yl)propyl (6aR,10aR)-4-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;hydrobromide?
The IUPAC name of 2-(oxolan-2-yl)propyl (6aR,10aR)-4-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;hydrobromide (CID 70430241) is 2-(oxolan-2-yl)propyl (6aR,10aR)-4-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;hydrobromide.
What is the SMILES notation for 2-(oxolan-2-yl)propyl (6aR,10aR)-4-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;hydrobromide?
The canonical SMILES for 2-(oxolan-2-yl)propyl (6aR,10aR)-4-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;hydrobromide is Br.CCCN1CC(C(=O)OCC(C)C2CCCO2)C[C@@H]2c3cccc4c3c(cn4C(C)C)C[C@H]21.
What is the InChIKey of 2-(oxolan-2-yl)propyl (6aR,10aR)-4-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;hydrobromide?
The InChIKey is YBTPHHQYEWCNBV-FEOVXFKESA-N. The full InChI is InChI=1S/C28H40N2O3.BrH/c1-5-11-29-15-21(28(31)33-17-19(4)26-10-7-12-32-26)13-23-22-8-6-9-24-27(22)20(14-25(23)29)16-30(24)18(2)3;/h6,8-9,16,18-19,21,23,25-26H,5,7,10-15,17H2,1-4H3;1H/t19?,21?,23-,25-,26?;/m1./s1.
What are the key properties of 2-(oxolan-2-yl)propyl (6aR,10aR)-4-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;hydrobromide?
2-(oxolan-2-yl)propyl (6aR,10aR)-4-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;hydrobromide has a molecular weight of 533.55 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-yl)propyl (6aR,10aR)-4-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;hydrobromide is sourced from PubChem (CID 70430241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).