3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-chloro-1-methylindol-3-yl)ethyl]propanamide

C19H21ClN4O — CID 146149775

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-chloro-1-methylindol-3-yl)ethyl]propanamide
SMILESC#CCCC1(CCC(=O)NC(C)c2cn(C)c3cc(Cl)ccc23)N=N1
InChIInChI=1S/C19H21ClN4O/c1-4-5-9-19(22-23-19)10-8-18(25)21-13(2)16-12-24(3)17-11-14(20)6-7-15(16)17/h1,6-7,11-13H,5,8-10H2,2-3H3,(H,21,25)
InChIKeyPSYSTGLIOOPZAR-UHFFFAOYSA-N
MW356.86 g/mol
LogP4.36
Rot. Bonds7

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-chloro-1-methylindol-3-yl)ethyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-chloro-1-methylindol-3-yl)ethyl]propanamide (PubChem CID 146149775) has the molecular formula C19H21ClN4O and a molecular weight of 356.86 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-chloro-1-methylindol-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-chloro-1-methylindol-3-yl)ethyl]propanamide
PubChem CID146149775
Molecular FormulaC19H21ClN4O
Molecular Weight356.86 g/mol
Exact Mass356.14
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-chloro-1-methylindol-3-yl)ethyl]propanamide
SMILESC#CCCC1(CCC(=O)NC(C)c2cn(C)c3cc(Cl)ccc23)N=N1
InChIInChI=1S/C19H21ClN4O/c1-4-5-9-19(22-23-19)10-8-18(25)21-13(2)16-12-24(3)17-11-14(20)6-7-15(16)17/h1,6-7,11-13H,5,8-10H2,2-3H3,(H,21,25)
InChIKeyPSYSTGLIOOPZAR-UHFFFAOYSA-N
XLogP4.36
TPSA58.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(3-chlorophenyl)propanoic acid
CID 167829066
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1R)-1-imidazo[1,5-a]pyridin-3-ylethyl]propanamide
CID 166429954
(1R)-2-amino-1-(6-chloro-1-methylindol-3-yl)ethanol
CID 95433072
N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 154773462
3-(3-but-3-ynyldiazirin-3-yl)-N-[(3-chloro-5-ethylsulfonylphenyl)methyl]propanamide
CID 146152886
(1R)-1-(6-chloro-1-methylindol-3-yl)ethanamine
CID 95433151
3-(3-but-3-ynyldiazirin-3-yl)-N-(2-indazol-1-ylethyl)propanamide
CID 167985643
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]propanamide
CID 167901543
2-(6-chloro-1-methylindol-3-yl)propan-1-amine
CID 82494528
2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(4-methoxyphenyl)butanoic acid
CID 166430433
ethyl 2-(6-chloro-1-methylindol-3-yl)-2-hydroxyacetate
CID 11708776
3-(5-chloro-1-methylindol-3-yl)-4-methylpentanoic acid
CID 133108300

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-chloro-1-methylindol-3-yl)ethyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-chloro-1-methylindol-3-yl)ethyl]propanamide (CID 146149775) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-chloro-1-methylindol-3-yl)ethyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-chloro-1-methylindol-3-yl)ethyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-chloro-1-methylindol-3-yl)ethyl]propanamide is C#CCCC1(CCC(=O)NC(C)c2cn(C)c3cc(Cl)ccc23)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-chloro-1-methylindol-3-yl)ethyl]propanamide?
The InChIKey is PSYSTGLIOOPZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O/c1-4-5-9-19(22-23-19)10-8-18(25)21-13(2)16-12-24(3)17-11-14(20)6-7-15(16)17/h1,6-7,11-13H,5,8-10H2,2-3H3,(H,21,25).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-chloro-1-methylindol-3-yl)ethyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-chloro-1-methylindol-3-yl)ethyl]propanamide has a molecular weight of 356.86 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-chloro-1-methylindol-3-yl)ethyl]propanamide is sourced from PubChem (CID 146149775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).