8-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole

C19H20N2 — CID 22720925

IUPAC8-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCc1ccc(-c2ccc3cc4n(c3c2)CCNCC4)cc1
InChIInChI=1S/C19H20N2/c1-14-2-4-15(5-3-14)16-6-7-17-12-18-8-9-20-10-11-21(18)19(17)13-16/h2-7,12-13,20H,8-11H2,1H3
InChIKeyQVIGYHPENGJHIV-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.76
Rot. Bonds1

About 8-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole

8-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720925) has the molecular formula C19H20N2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 8-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name8-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720925
Molecular FormulaC19H20N2
Molecular Weight276.38 g/mol
Exact Mass276.16
IUPAC Name8-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCc1ccc(-c2ccc3cc4n(c3c2)CCNCC4)cc1
InChIInChI=1S/C19H20N2/c1-14-2-4-15(5-3-14)16-6-7-17-12-18-8-9-20-10-11-21(18)19(17)13-16/h2-7,12-13,20H,8-11H2,1H3
InChIKeyQVIGYHPENGJHIV-UHFFFAOYSA-N
XLogP3.76
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 8-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720925) is 8-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 8-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 8-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is Cc1ccc(-c2ccc3cc4n(c3c2)CCNCC4)cc1.
What is the InChIKey of 8-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is QVIGYHPENGJHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2/c1-14-2-4-15(5-3-14)16-6-7-17-12-18-8-9-20-10-11-21(18)19(17)13-16/h2-7,12-13,20H,8-11H2,1H3.
What are the key properties of 8-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
8-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 276.38 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).