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

C22H28N2O3 — CID 22839906

IUPAC2-oxopropyl (6aR,9R)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
SMILESCCN1C[C@H](C(=O)OCC(C)=O)CC2c3cccc4c3c(cn4CC)C[C@H]21
InChIInChI=1S/C22H28N2O3/c1-4-23-11-15-10-20-18(17-7-6-8-19(23)21(15)17)9-16(12-24(20)5-2)22(26)27-13-14(3)25/h6-8,11,16,18,20H,4-5,9-10,12-13H2,1-3H3/t16-,18?,20-/m1/s1
InChIKeyDDZKWRITHHWNKW-OPZSGVPXSA-N
MW368.48 g/mol
LogP3.14
Rot. Bonds5

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

2-oxopropyl (6aR,9R)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate (PubChem CID 22839906) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-oxopropyl (6aR,9R)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate.

Molecular Properties

Compound Name2-oxopropyl (6aR,9R)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
PubChem CID22839906
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name2-oxopropyl (6aR,9R)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
SMILESCCN1C[C@H](C(=O)OCC(C)=O)CC2c3cccc4c3c(cn4CC)C[C@H]21
InChIInChI=1S/C22H28N2O3/c1-4-23-11-15-10-20-18(17-7-6-8-19(23)21(15)17)9-16(12-24(20)5-2)22(26)27-13-14(3)25/h6-8,11,16,18,20H,4-5,9-10,12-13H2,1-3H3/t16-,18?,20-/m1/s1
InChIKeyDDZKWRITHHWNKW-OPZSGVPXSA-N
XLogP3.14
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butanedioic acid;cyclohexyl (6aR,9R,10aR)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
CID 67833283
butanedioic acid;cyclohexyl (6aR,9R)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
CID 67833286
4-ethyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylic acid
CID 12818190
(6aR,10aR)-7-ethyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylic acid
CID 57193212
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
[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,9S)-4-ethyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-amine
CID 54418825
3-ethoxypropyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;sulfuric acid
CID 70430476
(6aR)-7-ethyl-N-pentyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 173375710
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
3-hydroxybutan-2-yl (9R)-7-methyl-4-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
CID 10318693
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

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl (6aR,9R)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate?
The IUPAC name of 2-oxopropyl (6aR,9R)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate (CID 22839906) is 2-oxopropyl (6aR,9R)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate.
What is the SMILES notation for 2-oxopropyl (6aR,9R)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate?
The canonical SMILES for 2-oxopropyl (6aR,9R)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate is CCN1C[C@H](C(=O)OCC(C)=O)CC2c3cccc4c3c(cn4CC)C[C@H]21.
What is the InChIKey of 2-oxopropyl (6aR,9R)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate?
The InChIKey is DDZKWRITHHWNKW-OPZSGVPXSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-4-23-11-15-10-20-18(17-7-6-8-19(23)21(15)17)9-16(12-24(20)5-2)22(26)27-13-14(3)25/h6-8,11,16,18,20H,4-5,9-10,12-13H2,1-3H3/t16-,18?,20-/m1/s1.
What are the key properties of 2-oxopropyl (6aR,9R)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate?
2-oxopropyl (6aR,9R)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate has a molecular weight of 368.48 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl (6aR,9R)-4,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate is sourced from PubChem (CID 22839906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).