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

C21H23N5O — CID 142221993

IUPAC1-[[2-(5-ethynyl-4-methyl-1H-pyrazol-3-yl)-1H-indol-5-yl]methyl]-4-methyl-1,4-diazepan-5-one
SMILESC#Cc1[nH]nc(-c2cc3cc(CN4CCC(=O)N(C)CC4)ccc3[nH]2)c1C
InChIInChI=1S/C21H23N5O/c1-4-17-14(2)21(24-23-17)19-12-16-11-15(5-6-18(16)22-19)13-26-8-7-20(27)25(3)9-10-26/h1,5-6,11-12,22H,7-10,13H2,2-3H3,(H,23,24)
InChIKeyWPVKFJNNPYPOHZ-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.51
Rot. Bonds3

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

1-[[2-(5-ethynyl-4-methyl-1H-pyrazol-3-yl)-1H-indol-5-yl]methyl]-4-methyl-1,4-diazepan-5-one (PubChem CID 142221993) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-[[2-(5-ethynyl-4-methyl-1H-pyrazol-3-yl)-1H-indol-5-yl]methyl]-4-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[[2-(5-ethynyl-4-methyl-1H-pyrazol-3-yl)-1H-indol-5-yl]methyl]-4-methyl-1,4-diazepan-5-one
PubChem CID142221993
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name1-[[2-(5-ethynyl-4-methyl-1H-pyrazol-3-yl)-1H-indol-5-yl]methyl]-4-methyl-1,4-diazepan-5-one
SMILESC#Cc1[nH]nc(-c2cc3cc(CN4CCC(=O)N(C)CC4)ccc3[nH]2)c1C
InChIInChI=1S/C21H23N5O/c1-4-17-14(2)21(24-23-17)19-12-16-11-15(5-6-18(16)22-19)13-26-8-7-20(27)25(3)9-10-26/h1,5-6,11-12,22H,7-10,13H2,2-3H3,(H,23,24)
InChIKeyWPVKFJNNPYPOHZ-UHFFFAOYSA-N
XLogP2.51
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1-[(2-methyl-1H-indol-5-yl)methyl]-1,4-diazepan-5-one
CID 71133335
methanesulfonic acid;3-[5-[(4-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one
CID 10163766
1-[4-[[2-(5-pyridin-3-yl-1H-indazol-3-yl)-1H-indol-5-yl]methyl]piperazin-1-yl]ethanone
CID 170984654
1-[[2-(5-amino-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)-1H-indol-5-yl]methyl]piperidin-4-one
CID 59640283
3-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid
CID 141148126
4-[[2-(5-pyrazin-2-yl-1H-indazol-3-yl)-1H-indol-5-yl]methyl]morpholine
CID 170984757
4-methyl-1-[(3-methyl-4-propoxyphenyl)methyl]-1,4-diazepan-5-one
CID 167768314
7-chloro-4-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 68531018
3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile
CID 135468045
2-methyl-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-imidazo[4,5-b]pyridine
CID 59640170
1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-methyl-1,4-diazepan-5-one
CID 77082192
6-(2-methyltetrazol-5-yl)-3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-quinolin-2-one
CID 135908184

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(5-ethynyl-4-methyl-1H-pyrazol-3-yl)-1H-indol-5-yl]methyl]-4-methyl-1,4-diazepan-5-one?
The IUPAC name of 1-[[2-(5-ethynyl-4-methyl-1H-pyrazol-3-yl)-1H-indol-5-yl]methyl]-4-methyl-1,4-diazepan-5-one (CID 142221993) is 1-[[2-(5-ethynyl-4-methyl-1H-pyrazol-3-yl)-1H-indol-5-yl]methyl]-4-methyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-[[2-(5-ethynyl-4-methyl-1H-pyrazol-3-yl)-1H-indol-5-yl]methyl]-4-methyl-1,4-diazepan-5-one?
The canonical SMILES for 1-[[2-(5-ethynyl-4-methyl-1H-pyrazol-3-yl)-1H-indol-5-yl]methyl]-4-methyl-1,4-diazepan-5-one is C#Cc1[nH]nc(-c2cc3cc(CN4CCC(=O)N(C)CC4)ccc3[nH]2)c1C.
What is the InChIKey of 1-[[2-(5-ethynyl-4-methyl-1H-pyrazol-3-yl)-1H-indol-5-yl]methyl]-4-methyl-1,4-diazepan-5-one?
The InChIKey is WPVKFJNNPYPOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-4-17-14(2)21(24-23-17)19-12-16-11-15(5-6-18(16)22-19)13-26-8-7-20(27)25(3)9-10-26/h1,5-6,11-12,22H,7-10,13H2,2-3H3,(H,23,24).
What are the key properties of 1-[[2-(5-ethynyl-4-methyl-1H-pyrazol-3-yl)-1H-indol-5-yl]methyl]-4-methyl-1,4-diazepan-5-one?
1-[[2-(5-ethynyl-4-methyl-1H-pyrazol-3-yl)-1H-indol-5-yl]methyl]-4-methyl-1,4-diazepan-5-one has a molecular weight of 361.45 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(5-ethynyl-4-methyl-1H-pyrazol-3-yl)-1H-indol-5-yl]methyl]-4-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 142221993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).