(1-ethyl-6-phenylindol-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C34H30N4O2 — CID 59604270

IUPAC(1-ethyl-6-phenylindol-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCn1c(C(=O)N2CCOc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3C2)cc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C34H30N4O2/c1-3-38-31-19-26(23-7-5-4-6-8-23)9-10-27(31)20-32(38)34(39)37-15-16-40-33-14-12-24(17-28(33)21-37)25-11-13-29-30(18-25)36-22(2)35-29/h4-14,17-20H,3,15-16,21H2,1-2H3,(H,35,36)
InChIKeyYIBJOGSNNIGOAN-UHFFFAOYSA-N
MW526.64 g/mol
LogP7.21
Rot. Bonds4

About (1-ethyl-6-phenylindol-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(1-ethyl-6-phenylindol-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 59604270) has the molecular formula C34H30N4O2 and a molecular weight of 526.64 g/mol. Its IUPAC name is (1-ethyl-6-phenylindol-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(1-ethyl-6-phenylindol-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID59604270
Molecular FormulaC34H30N4O2
Molecular Weight526.64 g/mol
Exact Mass526.24
IUPAC Name(1-ethyl-6-phenylindol-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCn1c(C(=O)N2CCOc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3C2)cc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C34H30N4O2/c1-3-38-31-19-26(23-7-5-4-6-8-23)9-10-27(31)20-32(38)34(39)37-15-16-40-33-14-12-24(17-28(33)21-37)25-11-13-29-30(18-25)36-22(2)35-29/h4-14,17-20H,3,15-16,21H2,1-2H3,(H,35,36)
InChIKeyYIBJOGSNNIGOAN-UHFFFAOYSA-N
XLogP7.21
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-6-phenylindol-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (1-ethyl-6-phenylindol-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 59604270) is (1-ethyl-6-phenylindol-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (1-ethyl-6-phenylindol-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (1-ethyl-6-phenylindol-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is CCn1c(C(=O)N2CCOc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3C2)cc2ccc(-c3ccccc3)cc21.
What is the InChIKey of (1-ethyl-6-phenylindol-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is YIBJOGSNNIGOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O2/c1-3-38-31-19-26(23-7-5-4-6-8-23)9-10-27(31)20-32(38)34(39)37-15-16-40-33-14-12-24(17-28(33)21-37)25-11-13-29-30(18-25)36-22(2)35-29/h4-14,17-20H,3,15-16,21H2,1-2H3,(H,35,36).
What are the key properties of (1-ethyl-6-phenylindol-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(1-ethyl-6-phenylindol-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 526.64 g/mol, XLogP of 7.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-6-phenylindol-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 59604270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).