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

C20H28N2O4 — CID 57022279

IUPAC[(4aR,5R,6R,7R)-7-hydroxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate
SMILESCCCNC(=O)O[C@H]1[C@H](O)C=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@H]1C
InChIInChI=1S/C20H28N2O4/c1-6-7-21-19(25)26-17-12(3)20(4)10-14-11(2)18(24)22(5)15(14)8-13(20)9-16(17)23/h8-9,12,16-17,23H,6-7,10H2,1-5H3,(H,21,25)/t12-,16+,17+,20+/m0/s1
InChIKeyPKBGUDAVPYVILH-XZVYQEECSA-N
MW360.45 g/mol
LogP2.51
Rot. Bonds3

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

[(4aR,5R,6R,7R)-7-hydroxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate (PubChem CID 57022279) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 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] N-propylcarbamate.

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] N-propylcarbamate
PubChem CID57022279
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name[(4aR,5R,6R,7R)-7-hydroxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate
SMILESCCCNC(=O)O[C@H]1[C@H](O)C=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@H]1C
InChIInChI=1S/C20H28N2O4/c1-6-7-21-19(25)26-17-12(3)20(4)10-14-11(2)18(24)22(5)15(14)8-13(20)9-16(17)23/h8-9,12,16-17,23H,6-7,10H2,1-5H3,(H,21,25)/t12-,16+,17+,20+/m0/s1
InChIKeyPKBGUDAVPYVILH-XZVYQEECSA-N
XLogP2.51
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(4aR,5R,6R,7R)-7-hydroxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate 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] N-propylcarbamate?
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] N-propylcarbamate (CID 57022279) is [(4aR,5R,6R,7R)-7-hydroxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate.
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] N-propylcarbamate?
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] N-propylcarbamate is CCCNC(=O)O[C@H]1[C@H](O)C=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@H]1C.
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] N-propylcarbamate?
The InChIKey is PKBGUDAVPYVILH-XZVYQEECSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-6-7-21-19(25)26-17-12(3)20(4)10-14-11(2)18(24)22(5)15(14)8-13(20)9-16(17)23/h8-9,12,16-17,23H,6-7,10H2,1-5H3,(H,21,25)/t12-,16+,17+,20+/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] N-propylcarbamate?
[(4aR,5R,6R,7R)-7-hydroxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate has a molecular weight of 360.45 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 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] N-propylcarbamate is sourced from PubChem (CID 57022279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).