7,8-dimethoxy-5-(4-methoxyphenyl)-10-methyl-2,3-dihydroazepino[3,4-b]indol-1-one

C22H22N2O4 — CID 25180657

IUPAC7,8-dimethoxy-5-(4-methoxyphenyl)-10-methyl-2,3-dihydroazepino[3,4-b]indol-1-one
SMILESCOc1ccc(C2=CCNC(=O)c3c2c2cc(OC)c(OC)cc2n3C)cc1
InChIInChI=1S/C22H22N2O4/c1-24-17-12-19(28-4)18(27-3)11-16(17)20-15(9-10-23-22(25)21(20)24)13-5-7-14(26-2)8-6-13/h5-9,11-12H,10H2,1-4H3,(H,23,25)
InChIKeyPYWPJJWUOCMTOA-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.38
Rot. Bonds4

About 7,8-dimethoxy-5-(4-methoxyphenyl)-10-methyl-2,3-dihydroazepino[3,4-b]indol-1-one

7,8-dimethoxy-5-(4-methoxyphenyl)-10-methyl-2,3-dihydroazepino[3,4-b]indol-1-one (PubChem CID 25180657) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 7,8-dimethoxy-5-(4-methoxyphenyl)-10-methyl-2,3-dihydroazepino[3,4-b]indol-1-one.

Molecular Properties

Compound Name7,8-dimethoxy-5-(4-methoxyphenyl)-10-methyl-2,3-dihydroazepino[3,4-b]indol-1-one
PubChem CID25180657
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name7,8-dimethoxy-5-(4-methoxyphenyl)-10-methyl-2,3-dihydroazepino[3,4-b]indol-1-one
SMILESCOc1ccc(C2=CCNC(=O)c3c2c2cc(OC)c(OC)cc2n3C)cc1
InChIInChI=1S/C22H22N2O4/c1-24-17-12-19(28-4)18(27-3)11-16(17)20-15(9-10-23-22(25)21(20)24)13-5-7-14(26-2)8-6-13/h5-9,11-12H,10H2,1-4H3,(H,23,25)
InChIKeyPYWPJJWUOCMTOA-UHFFFAOYSA-N
XLogP3.38
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-5-(4-methoxyphenyl)-10-methyl-2,3-dihydroazepino[3,4-b]indol-1-one?
The IUPAC name of 7,8-dimethoxy-5-(4-methoxyphenyl)-10-methyl-2,3-dihydroazepino[3,4-b]indol-1-one (CID 25180657) is 7,8-dimethoxy-5-(4-methoxyphenyl)-10-methyl-2,3-dihydroazepino[3,4-b]indol-1-one.
What is the SMILES notation for 7,8-dimethoxy-5-(4-methoxyphenyl)-10-methyl-2,3-dihydroazepino[3,4-b]indol-1-one?
The canonical SMILES for 7,8-dimethoxy-5-(4-methoxyphenyl)-10-methyl-2,3-dihydroazepino[3,4-b]indol-1-one is COc1ccc(C2=CCNC(=O)c3c2c2cc(OC)c(OC)cc2n3C)cc1.
What is the InChIKey of 7,8-dimethoxy-5-(4-methoxyphenyl)-10-methyl-2,3-dihydroazepino[3,4-b]indol-1-one?
The InChIKey is PYWPJJWUOCMTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-24-17-12-19(28-4)18(27-3)11-16(17)20-15(9-10-23-22(25)21(20)24)13-5-7-14(26-2)8-6-13/h5-9,11-12H,10H2,1-4H3,(H,23,25).
What are the key properties of 7,8-dimethoxy-5-(4-methoxyphenyl)-10-methyl-2,3-dihydroazepino[3,4-b]indol-1-one?
7,8-dimethoxy-5-(4-methoxyphenyl)-10-methyl-2,3-dihydroazepino[3,4-b]indol-1-one has a molecular weight of 378.43 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-5-(4-methoxyphenyl)-10-methyl-2,3-dihydroazepino[3,4-b]indol-1-one is sourced from PubChem (CID 25180657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).