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

C23H29N3O2 — CID 18757984

IUPAC6-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one
SMILESC=CCN1C(=O)c2cccc3c(N4CCCN(CCOCC)CC4)ccc1c23
InChIInChI=1S/C23H29N3O2/c1-3-11-26-21-10-9-20(18-7-5-8-19(22(18)21)23(26)27)25-13-6-12-24(14-15-25)16-17-28-4-2/h3,5,7-10H,1,4,6,11-17H2,2H3
InChIKeyYYTVLLHMYBNIAL-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.53
Rot. Bonds7

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

6-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one (PubChem CID 18757984) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 6-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one.

Molecular Properties

Compound Name6-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one
PubChem CID18757984
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name6-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one
SMILESC=CCN1C(=O)c2cccc3c(N4CCCN(CCOCC)CC4)ccc1c23
InChIInChI=1S/C23H29N3O2/c1-3-11-26-21-10-9-20(18-7-5-8-19(22(18)21)23(26)27)25-13-6-12-24(14-15-25)16-17-28-4-2/h3,5,7-10H,1,4,6,11-17H2,2H3
InChIKeyYYTVLLHMYBNIAL-UHFFFAOYSA-N
XLogP3.53
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one?
The IUPAC name of 6-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one (CID 18757984) is 6-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one.
What is the SMILES notation for 6-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one?
The canonical SMILES for 6-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one is C=CCN1C(=O)c2cccc3c(N4CCCN(CCOCC)CC4)ccc1c23.
What is the InChIKey of 6-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one?
The InChIKey is YYTVLLHMYBNIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-3-11-26-21-10-9-20(18-7-5-8-19(22(18)21)23(26)27)25-13-6-12-24(14-15-25)16-17-28-4-2/h3,5,7-10H,1,4,6,11-17H2,2H3.
What are the key properties of 6-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one?
6-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one has a molecular weight of 379.50 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one is sourced from PubChem (CID 18757984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).