1,3,8-trimethyl-6-phenyl-1,2,4,5-tetrahydroazepino[4,5-b]indole

C21H24N2 — CID 71319169

IUPAC1,3,8-trimethyl-6-phenyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESCc1ccc2c3c(n(-c4ccccc4)c2c1)CCN(C)CC3C
InChIInChI=1S/C21H24N2/c1-15-9-10-18-20(13-15)23(17-7-5-4-6-8-17)19-11-12-22(3)14-16(2)21(18)19/h4-10,13,16H,11-12,14H2,1-3H3
InChIKeyARLISBCHTJWWJX-UHFFFAOYSA-N
MW304.44 g/mol
LogP4.53
Rot. Bonds1

About 1,3,8-trimethyl-6-phenyl-1,2,4,5-tetrahydroazepino[4,5-b]indole

1,3,8-trimethyl-6-phenyl-1,2,4,5-tetrahydroazepino[4,5-b]indole (PubChem CID 71319169) has the molecular formula C21H24N2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 1,3,8-trimethyl-6-phenyl-1,2,4,5-tetrahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name1,3,8-trimethyl-6-phenyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
PubChem CID71319169
Molecular FormulaC21H24N2
Molecular Weight304.44 g/mol
Exact Mass304.19
IUPAC Name1,3,8-trimethyl-6-phenyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESCc1ccc2c3c(n(-c4ccccc4)c2c1)CCN(C)CC3C
InChIInChI=1S/C21H24N2/c1-15-9-10-18-20(13-15)23(17-7-5-4-6-8-17)19-11-12-22(3)14-16(2)21(18)19/h4-10,13,16H,11-12,14H2,1-3H3
InChIKeyARLISBCHTJWWJX-UHFFFAOYSA-N
XLogP4.53
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3,8-trimethyl-6-phenyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The IUPAC name of 1,3,8-trimethyl-6-phenyl-1,2,4,5-tetrahydroazepino[4,5-b]indole (CID 71319169) is 1,3,8-trimethyl-6-phenyl-1,2,4,5-tetrahydroazepino[4,5-b]indole.
What is the SMILES notation for 1,3,8-trimethyl-6-phenyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The canonical SMILES for 1,3,8-trimethyl-6-phenyl-1,2,4,5-tetrahydroazepino[4,5-b]indole is Cc1ccc2c3c(n(-c4ccccc4)c2c1)CCN(C)CC3C.
What is the InChIKey of 1,3,8-trimethyl-6-phenyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The InChIKey is ARLISBCHTJWWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2/c1-15-9-10-18-20(13-15)23(17-7-5-4-6-8-17)19-11-12-22(3)14-16(2)21(18)19/h4-10,13,16H,11-12,14H2,1-3H3.
What are the key properties of 1,3,8-trimethyl-6-phenyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
1,3,8-trimethyl-6-phenyl-1,2,4,5-tetrahydroazepino[4,5-b]indole has a molecular weight of 304.44 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8-trimethyl-6-phenyl-1,2,4,5-tetrahydroazepino[4,5-b]indole is sourced from PubChem (CID 71319169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).