[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

C21H22N4O2 — CID 110808586

IUPAC[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESCn1cc(C(=O)N2CCCN(C(=O)c3ccncc3)CC2)c2ccccc21
InChIInChI=1S/C21H22N4O2/c1-23-15-18(17-5-2-3-6-19(17)23)21(27)25-12-4-11-24(13-14-25)20(26)16-7-9-22-10-8-16/h2-3,5-10,15H,4,11-14H2,1H3
InChIKeyPZINQZRZMOTGFR-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.56
Rot. Bonds2

About [4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (PubChem CID 110808586) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is [4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
PubChem CID110808586
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESCn1cc(C(=O)N2CCCN(C(=O)c3ccncc3)CC2)c2ccccc21
InChIInChI=1S/C21H22N4O2/c1-23-15-18(17-5-2-3-6-19(17)23)21(27)25-12-4-11-24(13-14-25)20(26)16-7-9-22-10-8-16/h2-3,5-10,15H,4,11-14H2,1H3
InChIKeyPZINQZRZMOTGFR-UHFFFAOYSA-N
XLogP2.56
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

azetidin-1-yl-(1-methylindol-3-yl)methanone
CID 17458441
1-[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110805536
(1-methylindol-3-yl)-pyrrolidin-1-ylmethanone
CID 4207786
4-(1-methylindole-3-carbonyl)piperazine-1-carbaldehyde
CID 110762463
(4-hydroxy-4-methylazepan-1-yl)-(1-methylindol-3-yl)methanone
CID 107406447
(3-bromophenyl)-[4-(1-methylindole-3-carbonyl)piperazin-1-yl]methanone
CID 29139468
[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110798465
2-[4-(1-methylindole-3-carbonyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 51279098
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290
(3,4-dihydroxypyrrolidin-1-yl)-(1-methylindol-3-yl)methanone
CID 106671237
1-[4-(1-methylindole-3-carbonyl)piperazin-1-yl]pentan-1-one
CID 110800667
3-[4-(1-methylindole-3-carbonyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110814695

Frequently Asked Questions

What is the IUPAC name of [4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (CID 110808586) is [4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is Cn1cc(C(=O)N2CCCN(C(=O)c3ccncc3)CC2)c2ccccc21.
What is the InChIKey of [4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The InChIKey is PZINQZRZMOTGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-23-15-18(17-5-2-3-6-19(17)23)21(27)25-12-4-11-24(13-14-25)20(26)16-7-9-22-10-8-16/h2-3,5-10,15H,4,11-14H2,1H3.
What are the key properties of [4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone has a molecular weight of 362.43 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 110808586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).