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

C22H32N2O4 — CID 57041792

IUPAC[(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-(2-methylpropyl)carbamate
SMILESCO[C@@H]1C=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@@H](C)[C@H]1OC(=O)NCC(C)C
InChIInChI=1S/C22H32N2O4/c1-12(2)11-23-21(26)28-19-14(4)22(5)10-16-13(3)20(25)24(6)17(16)8-15(22)9-18(19)27-7/h8-9,12,14,18-19H,10-11H2,1-7H3,(H,23,26)/t14-,18+,19+,22+/m0/s1
InChIKeyIIQWYHRBMCXANS-XYHOUYMGSA-N
MW388.51 g/mol
LogP3.41
Rot. Bonds4

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

[(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-(2-methylpropyl)carbamate (PubChem CID 57041792) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is [(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-(2-methylpropyl)carbamate.

Molecular Properties

Compound Name[(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-(2-methylpropyl)carbamate
PubChem CID57041792
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name[(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-(2-methylpropyl)carbamate
SMILESCO[C@@H]1C=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@@H](C)[C@H]1OC(=O)NCC(C)C
InChIInChI=1S/C22H32N2O4/c1-12(2)11-23-21(26)28-19-14(4)22(5)10-16-13(3)20(25)24(6)17(16)8-15(22)9-18(19)27-7/h8-9,12,14,18-19H,10-11H2,1-7H3,(H,23,26)/t14-,18+,19+,22+/m0/s1
InChIKeyIIQWYHRBMCXANS-XYHOUYMGSA-N
XLogP3.41
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-(2-methylpropyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-(2-methylpropyl)carbamate?
The IUPAC name of [(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-(2-methylpropyl)carbamate (CID 57041792) is [(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-(2-methylpropyl)carbamate.
What is the SMILES notation for [(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-(2-methylpropyl)carbamate?
The canonical SMILES for [(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-(2-methylpropyl)carbamate is CO[C@@H]1C=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@@H](C)[C@H]1OC(=O)NCC(C)C.
What is the InChIKey of [(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-(2-methylpropyl)carbamate?
The InChIKey is IIQWYHRBMCXANS-XYHOUYMGSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-12(2)11-23-21(26)28-19-14(4)22(5)10-16-13(3)20(25)24(6)17(16)8-15(22)9-18(19)27-7/h8-9,12,14,18-19H,10-11H2,1-7H3,(H,23,26)/t14-,18+,19+,22+/m0/s1.
What are the key properties of [(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-(2-methylpropyl)carbamate?
[(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-(2-methylpropyl)carbamate has a molecular weight of 388.51 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-(2-methylpropyl)carbamate is sourced from PubChem (CID 57041792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).