9-(2,4,5-trimethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

C21H26N2 — CID 22720480

IUPAC9-(2,4,5-trimethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCc1cc(C)c(-c2ccc3c(c2)CC2CCNCCN32)cc1C
InChIInChI=1S/C21H26N2/c1-14-10-16(3)20(11-15(14)2)17-4-5-21-18(12-17)13-19-6-7-22-8-9-23(19)21/h4-5,10-12,19,22H,6-9,13H2,1-3H3
InChIKeyKXBPEIJJLVUEAD-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.00
Rot. Bonds1

About 9-(2,4,5-trimethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

9-(2,4,5-trimethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720480) has the molecular formula C21H26N2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 9-(2,4,5-trimethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name9-(2,4,5-trimethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720480
Molecular FormulaC21H26N2
Molecular Weight306.45 g/mol
Exact Mass306.21
IUPAC Name9-(2,4,5-trimethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCc1cc(C)c(-c2ccc3c(c2)CC2CCNCCN32)cc1C
InChIInChI=1S/C21H26N2/c1-14-10-16(3)20(11-15(14)2)17-4-5-21-18(12-17)13-19-6-7-22-8-9-23(19)21/h4-5,10-12,19,22H,6-9,13H2,1-3H3
InChIKeyKXBPEIJJLVUEAD-UHFFFAOYSA-N
XLogP4.00
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(2,4,5-trimethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 9-(2,4,5-trimethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720480) is 9-(2,4,5-trimethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 9-(2,4,5-trimethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 9-(2,4,5-trimethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is Cc1cc(C)c(-c2ccc3c(c2)CC2CCNCCN32)cc1C.
What is the InChIKey of 9-(2,4,5-trimethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is KXBPEIJJLVUEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2/c1-14-10-16(3)20(11-15(14)2)17-4-5-21-18(12-17)13-19-6-7-22-8-9-23(19)21/h4-5,10-12,19,22H,6-9,13H2,1-3H3.
What are the key properties of 9-(2,4,5-trimethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
9-(2,4,5-trimethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 306.45 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,4,5-trimethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).