(12aS)-9-[(5-ethyl-2,3,4-trimethylphenyl)methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

C29H30N2O2 — CID 126611216

About (12aS)-9-[(5-ethyl-2,3,4-trimethylphenyl)methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

(12aS)-9-[(5-ethyl-2,3,4-trimethylphenyl)methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 126611216) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is (12aS)-9-[(5-ethyl-2,3,4-trimethylphenyl)methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: (12aS)-9-[(5-ethyl-2,3,4-trimethylphenyl)methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• PubChem CID: 126611216
• Molecular Formula: C29H30N2O2
• Molecular Weight: 438.57 g/mol
• Exact Mass: 438.23
• IUPAC Name: (12aS)-9-[(5-ethyl-2,3,4-trimethylphenyl)methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• SMILES: CCc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)c(C)c(C)c1C
• InChI: InChI=1S/C29H30N2O2/c1-6-21-12-23(20(5)18(3)19(21)4)16-33-28-14-26-25(11-17(28)2)29(32)31-24(15-30-26)13-22-9-7-8-10-27(22)31/h7-12,14-15,24H,6,13,16H2,1-5H3/t24-/m0/s1
• InChIKey: SCWJUYSIQRVAFH-DEOSSOPVSA-N
• XLogP: 6.35
• TPSA: 41.90 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.57
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (12aS)-9-[(5-ethyl-2,3,4-trimethylphenyl)methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The IUPAC name of (12aS)-9-[(5-ethyl-2,3,4-trimethylphenyl)methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 126611216) is (12aS)-9-[(5-ethyl-2,3,4-trimethylphenyl)methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

What is the SMILES notation for (12aS)-9-[(5-ethyl-2,3,4-trimethylphenyl)methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The canonical SMILES for (12aS)-9-[(5-ethyl-2,3,4-trimethylphenyl)methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is CCc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)c(C)c(C)c1C.

What is the InChIKey of (12aS)-9-[(5-ethyl-2,3,4-trimethylphenyl)methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The InChIKey is SCWJUYSIQRVAFH-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H30N2O2/c1-6-21-12-23(20(5)18(3)19(21)4)16-33-28-14-26-25(11-17(28)2)29(32)31-24(15-30-26)13-22-9-7-8-10-27(22)31/h7-12,14-15,24H,6,13,16H2,1-5H3/t24-/m0/s1.

What are the key properties of (12aS)-9-[(5-ethyl-2,3,4-trimethylphenyl)methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

(12aS)-9-[(5-ethyl-2,3,4-trimethylphenyl)methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 438.57 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (12aS)-9-[(5-ethyl-2,3,4-trimethylphenyl)methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 126611216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).