6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one

C27H29N3O — CID 18758140

IUPAC6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one
SMILESC=CCN1C(=O)c2cccc3c(N4CCCN(CCc5ccccc5)CC4)ccc1c23
InChIInChI=1S/C27H29N3O/c1-2-15-30-25-13-12-24(22-10-6-11-23(26(22)25)27(30)31)29-17-7-16-28(19-20-29)18-14-21-8-4-3-5-9-21/h2-6,8-13H,1,7,14-20H2
InChIKeyLTYNKRZKUZGJFH-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.74
Rot. Bonds6

About 6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one

6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one (PubChem CID 18758140) has the molecular formula C27H29N3O and a molecular weight of 411.55 g/mol. Its IUPAC name is 6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one.

Molecular Properties

Compound Name6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one
PubChem CID18758140
Molecular FormulaC27H29N3O
Molecular Weight411.55 g/mol
Exact Mass411.23
IUPAC Name6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one
SMILESC=CCN1C(=O)c2cccc3c(N4CCCN(CCc5ccccc5)CC4)ccc1c23
InChIInChI=1S/C27H29N3O/c1-2-15-30-25-13-12-24(22-10-6-11-23(26(22)25)27(30)31)29-17-7-16-28(19-20-29)18-14-21-8-4-3-5-9-21/h2-6,8-13H,1,7,14-20H2
InChIKeyLTYNKRZKUZGJFH-UHFFFAOYSA-N
XLogP4.74
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(cyclobutylmethyl)-6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]benzo[cd]indol-2-one
CID 10455885
6-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one
CID 18757984
benzyl 2-[4-[2-oxo-1-(2-phenylethyl)benzo[cd]indol-6-yl]-1,4-diazepan-1-yl]acetate
CID 10324363
2-(2-phenylethyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 15374734
1-ethyl-6-(4-propyl-1,4-diazepan-1-yl)benzo[cd]indol-2-one
CID 10065681
2,2-dimethyl-5-(4-prop-2-enyl-1,4-diazepan-1-yl)acenaphthylen-1-one
CID 18757873
6-(azetidin-1-yl)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
CID 171716666
3-pentyl-7-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide
CID 18757999
4-[4-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-1,4-diazepan-1-yl]butanenitrile
CID 10456648
7-(4-butyl-1,4-diazepan-1-yl)-3-(2-phenylethyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide
CID 18758185
1-(3-methylbutyl)-6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]benzo[cd]indol-2-one
CID 18757909
2-[4-(2-heptyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]ethylazanium chloride
CID 172857623

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one?
The IUPAC name of 6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one (CID 18758140) is 6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one.
What is the SMILES notation for 6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one?
The canonical SMILES for 6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one is C=CCN1C(=O)c2cccc3c(N4CCCN(CCc5ccccc5)CC4)ccc1c23.
What is the InChIKey of 6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one?
The InChIKey is LTYNKRZKUZGJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O/c1-2-15-30-25-13-12-24(22-10-6-11-23(26(22)25)27(30)31)29-17-7-16-28(19-20-29)18-14-21-8-4-3-5-9-21/h2-6,8-13H,1,7,14-20H2.
What are the key properties of 6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one?
6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one has a molecular weight of 411.55 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one is sourced from PubChem (CID 18758140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).