[(4aR,5R,6R,7R)-6-hydroxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-7-yl] propanoate

C19H25NO4 — CID 57067463

IUPAC[(4aR,5R,6R,7R)-6-hydroxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-7-yl] propanoate
SMILESCCC(=O)O[C@@H]1C=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@@H](C)[C@H]1O
InChIInChI=1S/C19H25NO4/c1-6-16(21)24-15-8-12-7-14-13(10(2)18(23)20(14)5)9-19(12,4)11(3)17(15)22/h7-8,11,15,17,22H,6,9H2,1-5H3/t11-,15+,17+,19+/m0/s1
InChIKeyFPNQWAXWJRDZBG-VCWVEYATSA-N
MW331.41 g/mol
LogP2.33
Rot. Bonds2

About [(4aR,5R,6R,7R)-6-hydroxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-7-yl] propanoate

[(4aR,5R,6R,7R)-6-hydroxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-7-yl] propanoate (PubChem CID 57067463) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is [(4aR,5R,6R,7R)-6-hydroxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-7-yl] propanoate.

Molecular Properties

Compound Name[(4aR,5R,6R,7R)-6-hydroxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-7-yl] propanoate
PubChem CID57067463
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name[(4aR,5R,6R,7R)-6-hydroxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-7-yl] propanoate
SMILESCCC(=O)O[C@@H]1C=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@@H](C)[C@H]1O
InChIInChI=1S/C19H25NO4/c1-6-16(21)24-15-8-12-7-14-13(10(2)18(23)20(14)5)9-19(12,4)11(3)17(15)22/h7-8,11,15,17,22H,6,9H2,1-5H3/t11-,15+,17+,19+/m0/s1
InChIKeyFPNQWAXWJRDZBG-VCWVEYATSA-N
XLogP2.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4aR,5R,6R,7R)-7-ethoxy-6-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one;ethanol
CID 159069231
(4aR,5R,6R,7R)-6-butoxy-7-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one
CID 57036876
[(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] 4-fluoropiperidine-1-carboxylate
CID 139899481
[(4aR,5R,6R,7R)-7-hydroxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] 3-hydroxypyrrolidine-1-carboxylate
CID 139899492
(1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl) N-propylcarbamate
CID 18779600
[(4aR,5R,6S)-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate
CID 57293674
(4aR,5R,6R,7R)-7-ethylsulfanyl-1,3,4a,5-tetramethyl-6-(3-methylbutoxy)-4,5,6,7-tetrahydrobenzo[f]indol-2-one
CID 57323399
(7-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate
CID 21188193
(1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl) imidazole-1-carboxylate
CID 18779586
[(4aR,5R,6R,7S)-3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] cyclopropanecarboxylate
CID 70240411
[(4aR,5R,6R,7S)-7-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] ethyl carbonate
CID 70239801
(3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate
CID 70240690

Frequently Asked Questions

What is the IUPAC name of [(4aR,5R,6R,7R)-6-hydroxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-7-yl] propanoate?
The IUPAC name of [(4aR,5R,6R,7R)-6-hydroxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-7-yl] propanoate (CID 57067463) is [(4aR,5R,6R,7R)-6-hydroxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-7-yl] propanoate.
What is the SMILES notation for [(4aR,5R,6R,7R)-6-hydroxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-7-yl] propanoate?
The canonical SMILES for [(4aR,5R,6R,7R)-6-hydroxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-7-yl] propanoate is CCC(=O)O[C@@H]1C=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@@H](C)[C@H]1O.
What is the InChIKey of [(4aR,5R,6R,7R)-6-hydroxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-7-yl] propanoate?
The InChIKey is FPNQWAXWJRDZBG-VCWVEYATSA-N. The full InChI is InChI=1S/C19H25NO4/c1-6-16(21)24-15-8-12-7-14-13(10(2)18(23)20(14)5)9-19(12,4)11(3)17(15)22/h7-8,11,15,17,22H,6,9H2,1-5H3/t11-,15+,17+,19+/m0/s1.
What are the key properties of [(4aR,5R,6R,7R)-6-hydroxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-7-yl] propanoate?
[(4aR,5R,6R,7R)-6-hydroxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-7-yl] propanoate has a molecular weight of 331.41 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5R,6R,7R)-6-hydroxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-7-yl] propanoate is sourced from PubChem (CID 57067463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).