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

C24H36N2O4 — CID 57163042

IUPAC[(4aR,5R,6R,7R)-1,3,4a,5-tetramethyl-7-(2-methylpropoxy)-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate
SMILESCCCNC(=O)O[C@H]1[C@H](OCC(C)C)C=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@H]1C
InChIInChI=1S/C24H36N2O4/c1-8-9-25-23(28)30-21-16(5)24(6)12-18-15(4)22(27)26(7)19(18)10-17(24)11-20(21)29-13-14(2)3/h10-11,14,16,20-21H,8-9,12-13H2,1-7H3,(H,25,28)/t16-,20+,21+,24+/m0/s1
InChIKeySQCAGXUGYSJEQB-IAPYZZODSA-N
MW416.56 g/mol
LogP4.19
Rot. Bonds6

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

[(4aR,5R,6R,7R)-1,3,4a,5-tetramethyl-7-(2-methylpropoxy)-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate (PubChem CID 57163042) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is [(4aR,5R,6R,7R)-1,3,4a,5-tetramethyl-7-(2-methylpropoxy)-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate.

Molecular Properties

Compound Name[(4aR,5R,6R,7R)-1,3,4a,5-tetramethyl-7-(2-methylpropoxy)-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate
PubChem CID57163042
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Name[(4aR,5R,6R,7R)-1,3,4a,5-tetramethyl-7-(2-methylpropoxy)-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate
SMILESCCCNC(=O)O[C@H]1[C@H](OCC(C)C)C=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@H]1C
InChIInChI=1S/C24H36N2O4/c1-8-9-25-23(28)30-21-16(5)24(6)12-18-15(4)22(27)26(7)19(18)10-17(24)11-20(21)29-13-14(2)3/h10-11,14,16,20-21H,8-9,12-13H2,1-7H3,(H,25,28)/t16-,20+,21+,24+/m0/s1
InChIKeySQCAGXUGYSJEQB-IAPYZZODSA-N
XLogP4.19
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aR,5R,6R,7R)-1,3,4a,5-tetramethyl-7-(2-methylpropoxy)-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)-1,3,4a,5-tetramethyl-7-(2-methylpropoxy)-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate?
The IUPAC name of [(4aR,5R,6R,7R)-1,3,4a,5-tetramethyl-7-(2-methylpropoxy)-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate (CID 57163042) is [(4aR,5R,6R,7R)-1,3,4a,5-tetramethyl-7-(2-methylpropoxy)-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate.
What is the SMILES notation for [(4aR,5R,6R,7R)-1,3,4a,5-tetramethyl-7-(2-methylpropoxy)-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate?
The canonical SMILES for [(4aR,5R,6R,7R)-1,3,4a,5-tetramethyl-7-(2-methylpropoxy)-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate is CCCNC(=O)O[C@H]1[C@H](OCC(C)C)C=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@H]1C.
What is the InChIKey of [(4aR,5R,6R,7R)-1,3,4a,5-tetramethyl-7-(2-methylpropoxy)-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate?
The InChIKey is SQCAGXUGYSJEQB-IAPYZZODSA-N. The full InChI is InChI=1S/C24H36N2O4/c1-8-9-25-23(28)30-21-16(5)24(6)12-18-15(4)22(27)26(7)19(18)10-17(24)11-20(21)29-13-14(2)3/h10-11,14,16,20-21H,8-9,12-13H2,1-7H3,(H,25,28)/t16-,20+,21+,24+/m0/s1.
What are the key properties of [(4aR,5R,6R,7R)-1,3,4a,5-tetramethyl-7-(2-methylpropoxy)-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate?
[(4aR,5R,6R,7R)-1,3,4a,5-tetramethyl-7-(2-methylpropoxy)-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate has a molecular weight of 416.56 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5R,6R,7R)-1,3,4a,5-tetramethyl-7-(2-methylpropoxy)-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate is sourced from PubChem (CID 57163042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).