8-(4-ethoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole

C21H24N2O — CID 22720176

IUPAC8-(4-ethoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCCOc1ccc(-c2ccc3cc4n(c3c2)CCNCC4)c(C)c1
InChIInChI=1S/C21H24N2O/c1-3-24-19-6-7-20(15(2)12-19)16-4-5-17-13-18-8-9-22-10-11-23(18)21(17)14-16/h4-7,12-14,22H,3,8-11H2,1-2H3
InChIKeyNOTNQAGDNJKGJZ-UHFFFAOYSA-N
MW320.44 g/mol
LogP4.16
Rot. Bonds3

About 8-(4-ethoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole

8-(4-ethoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720176) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 8-(4-ethoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name8-(4-ethoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720176
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name8-(4-ethoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCCOc1ccc(-c2ccc3cc4n(c3c2)CCNCC4)c(C)c1
InChIInChI=1S/C21H24N2O/c1-3-24-19-6-7-20(15(2)12-19)16-4-5-17-13-18-8-9-22-10-11-23(18)21(17)14-16/h4-7,12-14,22H,3,8-11H2,1-2H3
InChIKeyNOTNQAGDNJKGJZ-UHFFFAOYSA-N
XLogP4.16
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(4-ethoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 8-(4-ethoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720176) is 8-(4-ethoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 8-(4-ethoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 8-(4-ethoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is CCOc1ccc(-c2ccc3cc4n(c3c2)CCNCC4)c(C)c1.
What is the InChIKey of 8-(4-ethoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is NOTNQAGDNJKGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c1-3-24-19-6-7-20(15(2)12-19)16-4-5-17-13-18-8-9-22-10-11-23(18)21(17)14-16/h4-7,12-14,22H,3,8-11H2,1-2H3.
What are the key properties of 8-(4-ethoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
8-(4-ethoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 320.44 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-ethoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).