1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)phenyl]ethanone

C21H22N2O2 — CID 22720789

IUPAC1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)phenyl]ethanone
SMILESCOc1ccc(-c2ccc3c(c2)cc2n3CCNCC2)c(C(C)=O)c1
InChIInChI=1S/C21H22N2O2/c1-14(24)20-13-18(25-2)4-5-19(20)15-3-6-21-16(11-15)12-17-7-8-22-9-10-23(17)21/h3-6,11-13,22H,7-10H2,1-2H3
InChIKeyWTSLVUGEPRLQMR-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.67
Rot. Bonds3

About 1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)phenyl]ethanone

1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)phenyl]ethanone (PubChem CID 22720789) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)phenyl]ethanone
PubChem CID22720789
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)phenyl]ethanone
SMILESCOc1ccc(-c2ccc3c(c2)cc2n3CCNCC2)c(C(C)=O)c1
InChIInChI=1S/C21H22N2O2/c1-14(24)20-13-18(25-2)4-5-19(20)15-3-6-21-16(11-15)12-17-7-8-22-9-10-23(17)21/h3-6,11-13,22H,7-10H2,1-2H3
InChIKeyWTSLVUGEPRLQMR-UHFFFAOYSA-N
XLogP3.67
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)phenyl]ethanone?
The IUPAC name of 1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)phenyl]ethanone (CID 22720789) is 1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)phenyl]ethanone.
What is the SMILES notation for 1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)phenyl]ethanone?
The canonical SMILES for 1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)phenyl]ethanone is COc1ccc(-c2ccc3c(c2)cc2n3CCNCC2)c(C(C)=O)c1.
What is the InChIKey of 1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)phenyl]ethanone?
The InChIKey is WTSLVUGEPRLQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-14(24)20-13-18(25-2)4-5-19(20)15-3-6-21-16(11-15)12-17-7-8-22-9-10-23(17)21/h3-6,11-13,22H,7-10H2,1-2H3.
What are the key properties of 1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)phenyl]ethanone?
1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)phenyl]ethanone has a molecular weight of 334.42 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)phenyl]ethanone is sourced from PubChem (CID 22720789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).