8-(4-ethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

C20H24N2 — CID 22720289

IUPAC8-(4-ethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCCc1ccc(-c2ccc3c(c2)N2CCNCCC2C3)cc1
InChIInChI=1S/C20H24N2/c1-2-15-3-5-16(6-4-15)17-7-8-18-13-19-9-10-21-11-12-22(19)20(18)14-17/h3-8,14,19,21H,2,9-13H2,1H3
InChIKeyOCTPFONHYGCGIA-UHFFFAOYSA-N
MW292.43 g/mol
LogP3.64
Rot. Bonds2

About 8-(4-ethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

8-(4-ethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720289) has the molecular formula C20H24N2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 8-(4-ethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name8-(4-ethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720289
Molecular FormulaC20H24N2
Molecular Weight292.43 g/mol
Exact Mass292.19
IUPAC Name8-(4-ethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCCc1ccc(-c2ccc3c(c2)N2CCNCCC2C3)cc1
InChIInChI=1S/C20H24N2/c1-2-15-3-5-16(6-4-15)17-7-8-18-13-19-9-10-21-11-12-22(19)20(18)14-17/h3-8,14,19,21H,2,9-13H2,1H3
InChIKeyOCTPFONHYGCGIA-UHFFFAOYSA-N
XLogP3.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-(4-ethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 8-(4-ethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720289) is 8-(4-ethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 8-(4-ethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 8-(4-ethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is CCc1ccc(-c2ccc3c(c2)N2CCNCCC2C3)cc1.
What is the InChIKey of 8-(4-ethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is OCTPFONHYGCGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2/c1-2-15-3-5-16(6-4-15)17-7-8-18-13-19-9-10-21-11-12-22(19)20(18)14-17/h3-8,14,19,21H,2,9-13H2,1H3.
What are the key properties of 8-(4-ethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
8-(4-ethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 292.43 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-ethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).