1-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]pentan-1-one

C19H25N3O2 — CID 49206011

IUPAC1-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C19H25N3O2/c1-2-3-9-18(23)21-10-6-11-22(13-12-21)19(24)16-14-20-17-8-5-4-7-15(16)17/h4-5,7-8,14,20H,2-3,6,9-13H2,1H3
InChIKeyJVWJGEDZGIDACY-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.03
Rot. Bonds4

About 1-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]pentan-1-one

1-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]pentan-1-one (PubChem CID 49206011) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]pentan-1-one
PubChem CID49206011
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name1-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C19H25N3O2/c1-2-3-9-18(23)21-10-6-11-22(13-12-21)19(24)16-14-20-17-8-5-4-7-15(16)17/h4-5,7-8,14,20H,2-3,6,9-13H2,1H3
InChIKeyJVWJGEDZGIDACY-UHFFFAOYSA-N
XLogP3.03
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-hydroxy-1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]octane-1,7-dione
CID 58509565
5-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-5-oxopentanoic acid
CID 29132484
1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110803979
1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 110397461
(4,4-dimethylazepan-1-yl)-(1H-indol-3-yl)methanone
CID 65281682
cyclopropyl-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 49206253
1H-indol-3-yl-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110804849
(2,5-dimethyl-1H-pyrrol-3-yl)-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816742
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]pentan-1-one
CID 108534806
1H-indol-3-yl-(3-propoxypiperidin-1-yl)methanone
CID 61171911
2-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propanamide
CID 47087719
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]hexan-1-one
CID 78850355

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]pentan-1-one?
The IUPAC name of 1-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]pentan-1-one (CID 49206011) is 1-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]pentan-1-one?
The canonical SMILES for 1-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]pentan-1-one is CCCCC(=O)N1CCCN(C(=O)c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 1-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]pentan-1-one?
The InChIKey is JVWJGEDZGIDACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-2-3-9-18(23)21-10-6-11-22(13-12-21)19(24)16-14-20-17-8-5-4-7-15(16)17/h4-5,7-8,14,20H,2-3,6,9-13H2,1H3.
What are the key properties of 1-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]pentan-1-one?
1-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]pentan-1-one has a molecular weight of 327.43 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]pentan-1-one is sourced from PubChem (CID 49206011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).