[4-[(2-butyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone

C22H29N5O — CID 134699256

IUPAC[4-[(2-butyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone
SMILESCCCCc1ncc(CN2CCCN(C(=O)c3cccc4cc[nH]c34)CC2)[nH]1
InChIInChI=1S/C22H29N5O/c1-2-3-8-20-24-15-18(25-20)16-26-11-5-12-27(14-13-26)22(28)19-7-4-6-17-9-10-23-21(17)19/h4,6-7,9-10,15,23H,2-3,5,8,11-14,16H2,1H3,(H,24,25)
InChIKeyXTBLTRHOPYJMDT-UHFFFAOYSA-N
MW379.51 g/mol
LogP3.58
Rot. Bonds6

About [4-[(2-butyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone

[4-[(2-butyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone (PubChem CID 134699256) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is [4-[(2-butyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone.

Molecular Properties

Compound Name[4-[(2-butyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone
PubChem CID134699256
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name[4-[(2-butyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone
SMILESCCCCc1ncc(CN2CCCN(C(=O)c3cccc4cc[nH]c34)CC2)[nH]1
InChIInChI=1S/C22H29N5O/c1-2-3-8-20-24-15-18(25-20)16-26-11-5-12-27(14-13-26)22(28)19-7-4-6-17-9-10-23-21(17)19/h4,6-7,9-10,15,23H,2-3,5,8,11-14,16H2,1H3,(H,24,25)
InChIKeyXTBLTRHOPYJMDT-UHFFFAOYSA-N
XLogP3.58
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-butyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone?
The IUPAC name of [4-[(2-butyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone (CID 134699256) is [4-[(2-butyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone.
What is the SMILES notation for [4-[(2-butyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone?
The canonical SMILES for [4-[(2-butyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone is CCCCc1ncc(CN2CCCN(C(=O)c3cccc4cc[nH]c34)CC2)[nH]1.
What is the InChIKey of [4-[(2-butyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone?
The InChIKey is XTBLTRHOPYJMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-2-3-8-20-24-15-18(25-20)16-26-11-5-12-27(14-13-26)22(28)19-7-4-6-17-9-10-23-21(17)19/h4,6-7,9-10,15,23H,2-3,5,8,11-14,16H2,1H3,(H,24,25).
What are the key properties of [4-[(2-butyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone?
[4-[(2-butyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone has a molecular weight of 379.51 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-butyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone is sourced from PubChem (CID 134699256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).