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

C19H22N2 — CID 22720830

IUPAC9-(2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCc1ccccc1-c1ccc2c(c1)CC1CCNCCN21
InChIInChI=1S/C19H22N2/c1-14-4-2-3-5-18(14)15-6-7-19-16(12-15)13-17-8-9-20-10-11-21(17)19/h2-7,12,17,20H,8-11,13H2,1H3
InChIKeyFOCNBCKJGWGEIP-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.39
Rot. Bonds1

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

9-(2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720830) has the molecular formula C19H22N2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 9-(2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name9-(2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720830
Molecular FormulaC19H22N2
Molecular Weight278.40 g/mol
Exact Mass278.18
IUPAC Name9-(2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCc1ccccc1-c1ccc2c(c1)CC1CCNCCN21
InChIInChI=1S/C19H22N2/c1-14-4-2-3-5-18(14)15-6-7-19-16(12-15)13-17-8-9-20-10-11-21(17)19/h2-7,12,17,20H,8-11,13H2,1H3
InChIKeyFOCNBCKJGWGEIP-UHFFFAOYSA-N
XLogP3.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 9-(2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720830) is 9-(2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 9-(2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 9-(2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is Cc1ccccc1-c1ccc2c(c1)CC1CCNCCN21.
What is the InChIKey of 9-(2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is FOCNBCKJGWGEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2/c1-14-4-2-3-5-18(14)15-6-7-19-16(12-15)13-17-8-9-20-10-11-21(17)19/h2-7,12,17,20H,8-11,13H2,1H3.
What are the key properties of 9-(2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
9-(2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 278.40 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).