[(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

C21H28N2O5 — CID 139899492

IUPAC[(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
SMILESCC1=C2C[C@@]3(C)C(=C[C@@H](O)[C@H](OC(=O)N4CCC(O)C4)[C@@H]3C)C=C2N(C)C1=O
InChIInChI=1S/C21H28N2O5/c1-11-15-9-21(3)12(2)18(28-20(27)23-6-5-14(24)10-23)17(25)8-13(21)7-16(15)22(4)19(11)26/h7-8,12,14,17-18,24-25H,5-6,9-10H2,1-4H3/t12-,14?,17+,18+,21+/m0/s1
InChIKeyRMWZTVPMLDXTMX-VEWRUBEDSA-N
MW388.46 g/mol
LogP1.58
Rot. Bonds1

About [(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

[(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 (PubChem CID 139899492) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID139899492
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name[(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
SMILESCC1=C2C[C@@]3(C)C(=C[C@@H](O)[C@H](OC(=O)N4CCC(O)C4)[C@@H]3C)C=C2N(C)C1=O
InChIInChI=1S/C21H28N2O5/c1-11-15-9-21(3)12(2)18(28-20(27)23-6-5-14(24)10-23)17(25)8-13(21)7-16(15)22(4)19(11)26/h7-8,12,14,17-18,24-25H,5-6,9-10H2,1-4H3/t12-,14?,17+,18+,21+/m0/s1
InChIKeyRMWZTVPMLDXTMX-VEWRUBEDSA-N
XLogP1.58
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1=C2C[C@@]3(C)C(=C[C@@H](O)[C@H](OC(=O)N4CCC(O)C4)[C@@H]3C)C=C2N(C)C1=O.
What is the InChIKey of [(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?
The InChIKey is RMWZTVPMLDXTMX-VEWRUBEDSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-11-15-9-21(3)12(2)18(28-20(27)23-6-5-14(24)10-23)17(25)8-13(21)7-16(15)22(4)19(11)26/h7-8,12,14,17-18,24-25H,5-6,9-10H2,1-4H3/t12-,14?,17+,18+,21+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 388.46 g/mol, XLogP of 1.58, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 139899492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).