1-[(6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethyl 2,2-dimethylpropanoate

C27H36BrN3O3 — CID 169001426

IUPAC1-[(6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethyl 2,2-dimethylpropanoate
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3c(c(Br)n4C(C)OC(=O)C(C)(C)C)C[C@H]2N(C)C1
InChIInChI=1S/C27H36BrN3O3/c1-8-30(9-2)25(32)17-13-19-18-11-10-12-21-23(18)20(14-22(19)29(7)15-17)24(28)31(21)16(3)34-26(33)27(4,5)6/h10-13,16-17,22H,8-9,14-15H2,1-7H3/t16?,17-,22-/m1/s1
InChIKeyFGALBQDNSIFVEX-UVMRWNARSA-N
MW530.51 g/mol
LogP5.25
Rot. Bonds5

About 1-[(6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethyl 2,2-dimethylpropanoate

1-[(6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 169001426) has the molecular formula C27H36BrN3O3 and a molecular weight of 530.51 g/mol. Its IUPAC name is 1-[(6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name1-[(6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethyl 2,2-dimethylpropanoate
PubChem CID169001426
Molecular FormulaC27H36BrN3O3
Molecular Weight530.51 g/mol
Exact Mass529.19
IUPAC Name1-[(6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethyl 2,2-dimethylpropanoate
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3c(c(Br)n4C(C)OC(=O)C(C)(C)C)C[C@H]2N(C)C1
InChIInChI=1S/C27H36BrN3O3/c1-8-30(9-2)25(32)17-13-19-18-11-10-12-21-23(18)20(14-22(19)29(7)15-17)24(28)31(21)16(3)34-26(33)27(4,5)6/h10-13,16-17,22H,8-9,14-15H2,1-7H3/t16?,17-,22-/m1/s1
InChIKeyFGALBQDNSIFVEX-UVMRWNARSA-N
XLogP5.25
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.51
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 1-[(6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethyl 2,2-dimethylpropanoate (CID 169001426) is 1-[(6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 1-[(6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 1-[(6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethyl 2,2-dimethylpropanoate is CCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3c(c(Br)n4C(C)OC(=O)C(C)(C)C)C[C@H]2N(C)C1.
What is the InChIKey of 1-[(6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is FGALBQDNSIFVEX-UVMRWNARSA-N. The full InChI is InChI=1S/C27H36BrN3O3/c1-8-30(9-2)25(32)17-13-19-18-11-10-12-21-23(18)20(14-22(19)29(7)15-17)24(28)31(21)16(3)34-26(33)27(4,5)6/h10-13,16-17,22H,8-9,14-15H2,1-7H3/t16?,17-,22-/m1/s1.
What are the key properties of 1-[(6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethyl 2,2-dimethylpropanoate?
1-[(6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 530.51 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 169001426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).