N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2-oxo-1,3-dihydroindol-5-yl)butanamide

C19H22N4O2 — CID 166416504

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2-oxo-1,3-dihydroindol-5-yl)butanamide
SMILESC#CCCC1(CCNC(=O)CCCc2ccc3c(c2)CC(=O)N3)N=N1
InChIInChI=1S/C19H22N4O2/c1-2-3-9-19(22-23-19)10-11-20-17(24)6-4-5-14-7-8-16-15(12-14)13-18(25)21-16/h1,7-8,12H,3-6,9-11,13H2,(H,20,24)(H,21,25)
InChIKeyBRGQPRJFDCQXCM-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.59
Rot. Bonds9

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2-oxo-1,3-dihydroindol-5-yl)butanamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2-oxo-1,3-dihydroindol-5-yl)butanamide (PubChem CID 166416504) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2-oxo-1,3-dihydroindol-5-yl)butanamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2-oxo-1,3-dihydroindol-5-yl)butanamide
PubChem CID166416504
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2-oxo-1,3-dihydroindol-5-yl)butanamide
SMILESC#CCCC1(CCNC(=O)CCCc2ccc3c(c2)CC(=O)N3)N=N1
InChIInChI=1S/C19H22N4O2/c1-2-3-9-19(22-23-19)10-11-20-17(24)6-4-5-14-7-8-16-15(12-14)13-18(25)21-16/h1,7-8,12H,3-6,9-11,13H2,(H,20,24)(H,21,25)
InChIKeyBRGQPRJFDCQXCM-UHFFFAOYSA-N
XLogP2.59
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(methylamino)ethyl]-4-(2-oxo-1,3-dihydroindol-5-yl)butanamide;hydrochloride
CID 119502632
3-cyano-N-[2-(2-oxo-1,3-dihydroindol-5-yl)ethyl]propanamide
CID 115173941
N-[2-(cycloheptylamino)ethyl]-4-(2-oxo-1,3-dihydroindol-5-yl)butanamide
CID 119620576
N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-4-(2-oxo-1,3-dihydroindol-5-yl)butanamide
CID 86944935
3-(4-fluorophenyl)-N-[2-(2-oxo-1,3-dihydroindol-5-yl)ethyl]propanamide
CID 110788471
5-(4-oxopentyl)-1,3-dihydroindol-2-one
CID 116927752
N-(cyclohex-3-en-1-ylmethyl)-4-(2-oxo-1,3-dihydroindol-5-yl)butanamide
CID 56826481
4-(methylamino)-N-[(2-oxo-1,3-dihydroindol-5-yl)methyl]butanamide
CID 115155707
1-cyano-N-[2-(2-oxo-1,3-dihydroindol-5-yl)ethyl]formamide
CID 115172488
N-[(3-hydroxycyclohexyl)methyl]-4-(2-oxo-1,3-dihydroindol-5-yl)butanamide
CID 111459777
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide
CID 166416836
N-hex-5-ynyl-2-oxo-1,3-dihydroindole-5-carboxamide
CID 103757881

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2-oxo-1,3-dihydroindol-5-yl)butanamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2-oxo-1,3-dihydroindol-5-yl)butanamide (CID 166416504) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2-oxo-1,3-dihydroindol-5-yl)butanamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2-oxo-1,3-dihydroindol-5-yl)butanamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2-oxo-1,3-dihydroindol-5-yl)butanamide is C#CCCC1(CCNC(=O)CCCc2ccc3c(c2)CC(=O)N3)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2-oxo-1,3-dihydroindol-5-yl)butanamide?
The InChIKey is BRGQPRJFDCQXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-2-3-9-19(22-23-19)10-11-20-17(24)6-4-5-14-7-8-16-15(12-14)13-18(25)21-16/h1,7-8,12H,3-6,9-11,13H2,(H,20,24)(H,21,25).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2-oxo-1,3-dihydroindol-5-yl)butanamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2-oxo-1,3-dihydroindol-5-yl)butanamide has a molecular weight of 338.41 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2-oxo-1,3-dihydroindol-5-yl)butanamide is sourced from PubChem (CID 166416504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).