1-ethyl-6-(4-propyl-1,4-diazepan-1-yl)benzo[cd]indol-2-one

C21H27N3O — CID 10065681

IUPAC1-ethyl-6-(4-propyl-1,4-diazepan-1-yl)benzo[cd]indol-2-one
SMILESCCCN1CCCN(c2ccc3c4c(cccc24)C(=O)N3CC)CC1
InChIInChI=1S/C21H27N3O/c1-3-11-22-12-6-13-23(15-14-22)18-9-10-19-20-16(18)7-5-8-17(20)21(25)24(19)4-2/h5,7-10H,3-4,6,11-15H2,1-2H3
InChIKeySZLGSEMGTHRWSZ-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.74
Rot. Bonds4

About 1-ethyl-6-(4-propyl-1,4-diazepan-1-yl)benzo[cd]indol-2-one

1-ethyl-6-(4-propyl-1,4-diazepan-1-yl)benzo[cd]indol-2-one (PubChem CID 10065681) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-ethyl-6-(4-propyl-1,4-diazepan-1-yl)benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-ethyl-6-(4-propyl-1,4-diazepan-1-yl)benzo[cd]indol-2-one
PubChem CID10065681
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name1-ethyl-6-(4-propyl-1,4-diazepan-1-yl)benzo[cd]indol-2-one
SMILESCCCN1CCCN(c2ccc3c4c(cccc24)C(=O)N3CC)CC1
InChIInChI=1S/C21H27N3O/c1-3-11-22-12-6-13-23(15-14-22)18-9-10-19-20-16(18)7-5-8-17(20)21(25)24(19)4-2/h5,7-10H,3-4,6,11-15H2,1-2H3
InChIKeySZLGSEMGTHRWSZ-UHFFFAOYSA-N
XLogP3.74
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-(4-propyl-1,4-diazepan-1-yl)benzo[cd]indol-2-one?
The IUPAC name of 1-ethyl-6-(4-propyl-1,4-diazepan-1-yl)benzo[cd]indol-2-one (CID 10065681) is 1-ethyl-6-(4-propyl-1,4-diazepan-1-yl)benzo[cd]indol-2-one.
What is the SMILES notation for 1-ethyl-6-(4-propyl-1,4-diazepan-1-yl)benzo[cd]indol-2-one?
The canonical SMILES for 1-ethyl-6-(4-propyl-1,4-diazepan-1-yl)benzo[cd]indol-2-one is CCCN1CCCN(c2ccc3c4c(cccc24)C(=O)N3CC)CC1.
What is the InChIKey of 1-ethyl-6-(4-propyl-1,4-diazepan-1-yl)benzo[cd]indol-2-one?
The InChIKey is SZLGSEMGTHRWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-3-11-22-12-6-13-23(15-14-22)18-9-10-19-20-16(18)7-5-8-17(20)21(25)24(19)4-2/h5,7-10H,3-4,6,11-15H2,1-2H3.
What are the key properties of 1-ethyl-6-(4-propyl-1,4-diazepan-1-yl)benzo[cd]indol-2-one?
1-ethyl-6-(4-propyl-1,4-diazepan-1-yl)benzo[cd]indol-2-one has a molecular weight of 337.47 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-(4-propyl-1,4-diazepan-1-yl)benzo[cd]indol-2-one is sourced from PubChem (CID 10065681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).