3-(3-but-3-ynyldiazirin-3-yl)-1-[2-(2-methoxy-1-methylindol-3-yl)pyrrolidin-1-yl]propan-1-one

C22H26N4O2 — CID 146152956

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-1-[2-(2-methoxy-1-methylindol-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESC#CCCC1(CCC(=O)N2CCCC2c2c(OC)n(C)c3ccccc23)N=N1
InChIInChI=1S/C22H26N4O2/c1-4-5-13-22(23-24-22)14-12-19(27)26-15-8-11-18(26)20-16-9-6-7-10-17(16)25(2)21(20)28-3/h1,6-7,9-10,18H,5,8,11-15H2,2-3H3
InChIKeyBHRRGHMCKTXYFE-UHFFFAOYSA-N
MW378.48 g/mol
LogP4.21
Rot. Bonds7

About 3-(3-but-3-ynyldiazirin-3-yl)-1-[2-(2-methoxy-1-methylindol-3-yl)pyrrolidin-1-yl]propan-1-one

3-(3-but-3-ynyldiazirin-3-yl)-1-[2-(2-methoxy-1-methylindol-3-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 146152956) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-1-[2-(2-methoxy-1-methylindol-3-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-1-[2-(2-methoxy-1-methylindol-3-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID146152956
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-1-[2-(2-methoxy-1-methylindol-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESC#CCCC1(CCC(=O)N2CCCC2c2c(OC)n(C)c3ccccc23)N=N1
InChIInChI=1S/C22H26N4O2/c1-4-5-13-22(23-24-22)14-12-19(27)26-15-8-11-18(26)20-16-9-6-7-10-17(16)25(2)21(20)28-3/h1,6-7,9-10,18H,5,8,11-15H2,2-3H3
InChIKeyBHRRGHMCKTXYFE-UHFFFAOYSA-N
XLogP4.21
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one
CID 135258387
N-[(2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-(2-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide
CID 154773469
2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 167890682
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 154787644
3-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one
CID 154773537
3-(3-but-3-ynyldiazirin-3-yl)-1-(7,7-difluoro-2,3,4,4a,5,6,8,8a-octahydroquinolin-1-yl)propan-1-one
CID 167776428
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]propan-1-one
CID 166417823
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-[(3-methoxyphenyl)methoxy]pyrrolidin-1-yl]propan-1-one
CID 167770913
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-phenylpyrrolidin-3-yl)methyl]propanamide
CID 166429773
1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]pyrazole-3-carboxylic acid
CID 136574159
1-methyl-3-[3-[2-(6-methyl-2-pyridinyl)pyrrolidin-1-yl]-3-oxopropyl]benzimidazol-2-one
CID 136515688
1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiaziridin-3-yl)propan-1-one
CID 146434846

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-[2-(2-methoxy-1-methylindol-3-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-[2-(2-methoxy-1-methylindol-3-yl)pyrrolidin-1-yl]propan-1-one (CID 146152956) is 3-(3-but-3-ynyldiazirin-3-yl)-1-[2-(2-methoxy-1-methylindol-3-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-1-[2-(2-methoxy-1-methylindol-3-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-1-[2-(2-methoxy-1-methylindol-3-yl)pyrrolidin-1-yl]propan-1-one is C#CCCC1(CCC(=O)N2CCCC2c2c(OC)n(C)c3ccccc23)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-1-[2-(2-methoxy-1-methylindol-3-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is BHRRGHMCKTXYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-4-5-13-22(23-24-22)14-12-19(27)26-15-8-11-18(26)20-16-9-6-7-10-17(16)25(2)21(20)28-3/h1,6-7,9-10,18H,5,8,11-15H2,2-3H3.
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-1-[2-(2-methoxy-1-methylindol-3-yl)pyrrolidin-1-yl]propan-1-one?
3-(3-but-3-ynyldiazirin-3-yl)-1-[2-(2-methoxy-1-methylindol-3-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 378.48 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-1-[2-(2-methoxy-1-methylindol-3-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 146152956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).