3-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one

C25H26N4O2 — CID 22668224

IUPAC3-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one
SMILESCC(=O)N1CCCN(Cc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1
InChIInChI=1S/C25H26N4O2/c1-17(30)29-10-4-9-28(11-12-29)16-18-7-8-23-20(13-18)15-24(26-23)21-14-19-5-2-3-6-22(19)27-25(21)31/h2-3,5-8,13-15,26H,4,9-12,16H2,1H3,(H,27,31)
InChIKeyMCIJVHSZSCFULS-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.73
Rot. Bonds3

About 3-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one

3-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one (PubChem CID 22668224) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one
PubChem CID22668224
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name3-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one
SMILESCC(=O)N1CCCN(Cc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1
InChIInChI=1S/C25H26N4O2/c1-17(30)29-10-4-9-28(11-12-29)16-18-7-8-23-20(13-18)15-24(26-23)21-14-19-5-2-3-6-22(19)27-25(21)31/h2-3,5-8,13-15,26H,4,9-12,16H2,1H3,(H,27,31)
InChIKeyMCIJVHSZSCFULS-UHFFFAOYSA-N
XLogP3.73
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one?
The IUPAC name of 3-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one (CID 22668224) is 3-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one?
The canonical SMILES for 3-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one is CC(=O)N1CCCN(Cc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1.
What is the InChIKey of 3-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one?
The InChIKey is MCIJVHSZSCFULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-17(30)29-10-4-9-28(11-12-29)16-18-7-8-23-20(13-18)15-24(26-23)21-14-19-5-2-3-6-22(19)27-25(21)31/h2-3,5-8,13-15,26H,4,9-12,16H2,1H3,(H,27,31).
What are the key properties of 3-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one?
3-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one has a molecular weight of 414.51 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one is sourced from PubChem (CID 22668224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).