(7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)-(1,2-dimethylindol-3-yl)methanone

C26H30N2O3 — CID 51052269

IUPAC(7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)-(1,2-dimethylindol-3-yl)methanone
SMILESCOc1cc2c(cc1OC)CC(C)(C)N(C)C(C(=O)c1c(C)n(C)c3ccccc13)=C2
InChIInChI=1S/C26H30N2O3/c1-16-24(19-10-8-9-11-20(19)27(16)4)25(29)21-12-17-13-22(30-6)23(31-7)14-18(17)15-26(2,3)28(21)5/h8-14H,15H2,1-7H3
InChIKeyPGMWBXJRIWJMLT-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.99
Rot. Bonds4

About (7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)-(1,2-dimethylindol-3-yl)methanone

(7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)-(1,2-dimethylindol-3-yl)methanone (PubChem CID 51052269) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is (7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)-(1,2-dimethylindol-3-yl)methanone.

Molecular Properties

Compound Name(7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)-(1,2-dimethylindol-3-yl)methanone
PubChem CID51052269
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name(7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)-(1,2-dimethylindol-3-yl)methanone
SMILESCOc1cc2c(cc1OC)CC(C)(C)N(C)C(C(=O)c1c(C)n(C)c3ccccc13)=C2
InChIInChI=1S/C26H30N2O3/c1-16-24(19-10-8-9-11-20(19)27(16)4)25(29)21-12-17-13-22(30-6)23(31-7)14-18(17)15-26(2,3)28(21)5/h8-14H,15H2,1-7H3
InChIKeyPGMWBXJRIWJMLT-UHFFFAOYSA-N
XLogP4.99
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)-(1,2-dimethylindol-3-yl)methanone?
The IUPAC name of (7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)-(1,2-dimethylindol-3-yl)methanone (CID 51052269) is (7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)-(1,2-dimethylindol-3-yl)methanone.
What is the SMILES notation for (7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)-(1,2-dimethylindol-3-yl)methanone?
The canonical SMILES for (7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)-(1,2-dimethylindol-3-yl)methanone is COc1cc2c(cc1OC)CC(C)(C)N(C)C(C(=O)c1c(C)n(C)c3ccccc13)=C2.
What is the InChIKey of (7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)-(1,2-dimethylindol-3-yl)methanone?
The InChIKey is PGMWBXJRIWJMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-16-24(19-10-8-9-11-20(19)27(16)4)25(29)21-12-17-13-22(30-6)23(31-7)14-18(17)15-26(2,3)28(21)5/h8-14H,15H2,1-7H3.
What are the key properties of (7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)-(1,2-dimethylindol-3-yl)methanone?
(7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)-(1,2-dimethylindol-3-yl)methanone has a molecular weight of 418.54 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)-(1,2-dimethylindol-3-yl)methanone is sourced from PubChem (CID 51052269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).