10-[[4-(4-methoxyphenyl)phenyl]methyl]-3,4-dihydro-2H-azepino[3,4-b]indole-1,5-dione

C26H22N2O3 — CID 53357982

IUPAC10-[[4-(4-methoxyphenyl)phenyl]methyl]-3,4-dihydro-2H-azepino[3,4-b]indole-1,5-dione
SMILESCOc1ccc(-c2ccc(Cn3c4c(c5ccccc53)C(=O)CCNC4=O)cc2)cc1
InChIInChI=1S/C26H22N2O3/c1-31-20-12-10-19(11-13-20)18-8-6-17(7-9-18)16-28-22-5-3-2-4-21(22)24-23(29)14-15-27-26(30)25(24)28/h2-13H,14-16H2,1H3,(H,27,30)
InChIKeyIFXSGNXICHOBJG-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.68
Rot. Bonds4

About 10-[[4-(4-methoxyphenyl)phenyl]methyl]-3,4-dihydro-2H-azepino[3,4-b]indole-1,5-dione

10-[[4-(4-methoxyphenyl)phenyl]methyl]-3,4-dihydro-2H-azepino[3,4-b]indole-1,5-dione (PubChem CID 53357982) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is 10-[[4-(4-methoxyphenyl)phenyl]methyl]-3,4-dihydro-2H-azepino[3,4-b]indole-1,5-dione.

Molecular Properties

Compound Name10-[[4-(4-methoxyphenyl)phenyl]methyl]-3,4-dihydro-2H-azepino[3,4-b]indole-1,5-dione
PubChem CID53357982
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name10-[[4-(4-methoxyphenyl)phenyl]methyl]-3,4-dihydro-2H-azepino[3,4-b]indole-1,5-dione
SMILESCOc1ccc(-c2ccc(Cn3c4c(c5ccccc53)C(=O)CCNC4=O)cc2)cc1
InChIInChI=1S/C26H22N2O3/c1-31-20-12-10-19(11-13-20)18-8-6-17(7-9-18)16-28-22-5-3-2-4-21(22)24-23(29)14-15-27-26(30)25(24)28/h2-13H,14-16H2,1H3,(H,27,30)
InChIKeyIFXSGNXICHOBJG-UHFFFAOYSA-N
XLogP4.68
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-[[4-(4-methoxyphenyl)phenyl]methyl]-3,4-dihydro-2H-azepino[3,4-b]indole-1,5-dione?
The IUPAC name of 10-[[4-(4-methoxyphenyl)phenyl]methyl]-3,4-dihydro-2H-azepino[3,4-b]indole-1,5-dione (CID 53357982) is 10-[[4-(4-methoxyphenyl)phenyl]methyl]-3,4-dihydro-2H-azepino[3,4-b]indole-1,5-dione.
What is the SMILES notation for 10-[[4-(4-methoxyphenyl)phenyl]methyl]-3,4-dihydro-2H-azepino[3,4-b]indole-1,5-dione?
The canonical SMILES for 10-[[4-(4-methoxyphenyl)phenyl]methyl]-3,4-dihydro-2H-azepino[3,4-b]indole-1,5-dione is COc1ccc(-c2ccc(Cn3c4c(c5ccccc53)C(=O)CCNC4=O)cc2)cc1.
What is the InChIKey of 10-[[4-(4-methoxyphenyl)phenyl]methyl]-3,4-dihydro-2H-azepino[3,4-b]indole-1,5-dione?
The InChIKey is IFXSGNXICHOBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-31-20-12-10-19(11-13-20)18-8-6-17(7-9-18)16-28-22-5-3-2-4-21(22)24-23(29)14-15-27-26(30)25(24)28/h2-13H,14-16H2,1H3,(H,27,30).
What are the key properties of 10-[[4-(4-methoxyphenyl)phenyl]methyl]-3,4-dihydro-2H-azepino[3,4-b]indole-1,5-dione?
10-[[4-(4-methoxyphenyl)phenyl]methyl]-3,4-dihydro-2H-azepino[3,4-b]indole-1,5-dione has a molecular weight of 410.47 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[4-(4-methoxyphenyl)phenyl]methyl]-3,4-dihydro-2H-azepino[3,4-b]indole-1,5-dione is sourced from PubChem (CID 53357982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).