7-(2-ethyl-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole

C21H24N2O — CID 22720321

IUPAC7-(2-ethyl-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCCc1cc(OC)ccc1-c1cccc2cc3n(c12)CCNCC3
InChIInChI=1S/C21H24N2O/c1-3-15-14-18(24-2)7-8-19(15)20-6-4-5-16-13-17-9-10-22-11-12-23(17)21(16)20/h4-8,13-14,22H,3,9-12H2,1-2H3
InChIKeyXXWLDRKMFHHAAW-UHFFFAOYSA-N
MW320.44 g/mol
LogP4.03
Rot. Bonds3

About 7-(2-ethyl-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole

7-(2-ethyl-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720321) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 7-(2-ethyl-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name7-(2-ethyl-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720321
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name7-(2-ethyl-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCCc1cc(OC)ccc1-c1cccc2cc3n(c12)CCNCC3
InChIInChI=1S/C21H24N2O/c1-3-15-14-18(24-2)7-8-19(15)20-6-4-5-16-13-17-9-10-22-11-12-23(17)21(16)20/h4-8,13-14,22H,3,9-12H2,1-2H3
InChIKeyXXWLDRKMFHHAAW-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(2-ethyl-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 7-(2-ethyl-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720321) is 7-(2-ethyl-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 7-(2-ethyl-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 7-(2-ethyl-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is CCc1cc(OC)ccc1-c1cccc2cc3n(c12)CCNCC3.
What is the InChIKey of 7-(2-ethyl-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is XXWLDRKMFHHAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c1-3-15-14-18(24-2)7-8-19(15)20-6-4-5-16-13-17-9-10-22-11-12-23(17)21(16)20/h4-8,13-14,22H,3,9-12H2,1-2H3.
What are the key properties of 7-(2-ethyl-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
7-(2-ethyl-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 320.44 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethyl-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).