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

C16H21N3O — CID 71133335

IUPAC4-methyl-1-[(2-methyl-1H-indol-5-yl)methyl]-1,4-diazepan-5-one
SMILESCc1cc2cc(CN3CCC(=O)N(C)CC3)ccc2[nH]1
InChIInChI=1S/C16H21N3O/c1-12-9-14-10-13(3-4-15(14)17-12)11-19-6-5-16(20)18(2)7-8-19/h3-4,9-10,17H,5-8,11H2,1-2H3
InChIKeyPDJVBAQIANGAHF-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.14
Rot. Bonds2

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

4-methyl-1-[(2-methyl-1H-indol-5-yl)methyl]-1,4-diazepan-5-one (PubChem CID 71133335) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-methyl-1-[(2-methyl-1H-indol-5-yl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-methyl-1-[(2-methyl-1H-indol-5-yl)methyl]-1,4-diazepan-5-one
PubChem CID71133335
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name4-methyl-1-[(2-methyl-1H-indol-5-yl)methyl]-1,4-diazepan-5-one
SMILESCc1cc2cc(CN3CCC(=O)N(C)CC3)ccc2[nH]1
InChIInChI=1S/C16H21N3O/c1-12-9-14-10-13(3-4-15(14)17-12)11-19-6-5-16(20)18(2)7-8-19/h3-4,9-10,17H,5-8,11H2,1-2H3
InChIKeyPDJVBAQIANGAHF-UHFFFAOYSA-N
XLogP2.14
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(2-methyl-1H-indol-5-yl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 4-methyl-1-[(2-methyl-1H-indol-5-yl)methyl]-1,4-diazepan-5-one (CID 71133335) is 4-methyl-1-[(2-methyl-1H-indol-5-yl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-methyl-1-[(2-methyl-1H-indol-5-yl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-methyl-1-[(2-methyl-1H-indol-5-yl)methyl]-1,4-diazepan-5-one is Cc1cc2cc(CN3CCC(=O)N(C)CC3)ccc2[nH]1.
What is the InChIKey of 4-methyl-1-[(2-methyl-1H-indol-5-yl)methyl]-1,4-diazepan-5-one?
The InChIKey is PDJVBAQIANGAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-12-9-14-10-13(3-4-15(14)17-12)11-19-6-5-16(20)18(2)7-8-19/h3-4,9-10,17H,5-8,11H2,1-2H3.
What are the key properties of 4-methyl-1-[(2-methyl-1H-indol-5-yl)methyl]-1,4-diazepan-5-one?
4-methyl-1-[(2-methyl-1H-indol-5-yl)methyl]-1,4-diazepan-5-one has a molecular weight of 271.36 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(2-methyl-1H-indol-5-yl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 71133335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).