2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetic acid

C20H28ClNO3 — CID 68874267

IUPAC2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetic acid
SMILESC[C@]12CC[C@H]3[C@@H](CC(Cl)=C4NC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2CC(=O)O
InChIInChI=1S/C20H28ClNO3/c1-19-7-5-14-12(13(19)4-3-11(19)9-17(24)25)10-15(21)18-20(14,2)8-6-16(23)22-18/h11-14H,3-10H2,1-2H3,(H,22,23)(H,24,25)/t11-,12+,13+,14+,19-,20-/m1/s1
InChIKeyNYIKRUVBYAEIIX-HSFOCDPSSA-N
MW365.90 g/mol
LogP4.29
Rot. Bonds2

About 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetic acid

2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetic acid (PubChem CID 68874267) has the molecular formula C20H28ClNO3 and a molecular weight of 365.90 g/mol. Its IUPAC name is 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetic acid
PubChem CID68874267
Molecular FormulaC20H28ClNO3
Molecular Weight365.90 g/mol
Exact Mass365.18
IUPAC Name2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetic acid
SMILESC[C@]12CC[C@H]3[C@@H](CC(Cl)=C4NC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2CC(=O)O
InChIInChI=1S/C20H28ClNO3/c1-19-7-5-14-12(13(19)4-3-11(19)9-17(24)25)10-15(21)18-20(14,2)8-6-16(23)22-18/h11-14H,3-10H2,1-2H3,(H,22,23)(H,24,25)/t11-,12+,13+,14+,19-,20-/m1/s1
InChIKeyNYIKRUVBYAEIIX-HSFOCDPSSA-N
XLogP4.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.90
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetic acid with MolForge

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Related Compounds

2-[(1R,9aR,11aR)-5-chloro-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]-N-(6-methyl-2-pyridinyl)acetamide
CID 59728846
2-[(8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 175889548
2-(10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)acetic acid
CID 142450699
2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-chloro-4-pyridinyl)acetamide
CID 87608448
2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide
CID 68872666
2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-methyl-4-pyridinyl)acetamide
CID 68875335
(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
CID 54440580
(3aR,3bR,9aS,9bR,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
CID 134128039
2-[(8S,9R,10S,13R,14S)-1-ethyl-6-ethylidene-2-hydroxy-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 57048020
2-[(3R,5R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 91746648
2-[(3R,5R,8R,10S,13R,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 146659376
2-[(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]acetic acid
CID 57277790

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetic acid?
The IUPAC name of 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetic acid (CID 68874267) is 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetic acid?
The canonical SMILES for 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetic acid is C[C@]12CC[C@H]3[C@@H](CC(Cl)=C4NC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2CC(=O)O.
What is the InChIKey of 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetic acid?
The InChIKey is NYIKRUVBYAEIIX-HSFOCDPSSA-N. The full InChI is InChI=1S/C20H28ClNO3/c1-19-7-5-14-12(13(19)4-3-11(19)9-17(24)25)10-15(21)18-20(14,2)8-6-16(23)22-18/h11-14H,3-10H2,1-2H3,(H,22,23)(H,24,25)/t11-,12+,13+,14+,19-,20-/m1/s1.
What are the key properties of 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetic acid?
2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetic acid has a molecular weight of 365.90 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetic acid is sourced from PubChem (CID 68874267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).