N,N-bis(cyanomethyl)-4-(1H-indol-3-yl)butanamide

C16H16N4O — CID 43582543

IUPACN,N-bis(cyanomethyl)-4-(1H-indol-3-yl)butanamide
SMILESN#CCN(CC#N)C(=O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C16H16N4O/c17-8-10-20(11-9-18)16(21)7-3-4-13-12-19-15-6-2-1-5-14(13)15/h1-2,5-6,12,19H,3-4,7,10-11H2
InChIKeyLTUUMSFJXBPULU-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.37
Rot. Bonds6

About N,N-bis(cyanomethyl)-4-(1H-indol-3-yl)butanamide

N,N-bis(cyanomethyl)-4-(1H-indol-3-yl)butanamide (PubChem CID 43582543) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-4-(1H-indol-3-yl)butanamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-4-(1H-indol-3-yl)butanamide
PubChem CID43582543
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC NameN,N-bis(cyanomethyl)-4-(1H-indol-3-yl)butanamide
SMILESN#CCN(CC#N)C(=O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C16H16N4O/c17-8-10-20(11-9-18)16(21)7-3-4-13-12-19-15-6-2-1-5-14(13)15/h1-2,5-6,12,19H,3-4,7,10-11H2
InChIKeyLTUUMSFJXBPULU-UHFFFAOYSA-N
XLogP2.37
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-indol-3-yl)butanamide
CID 588715
2-[4-(1H-indol-3-yl)butanoyl-(2-methylpropyl)amino]acetic acid
CID 119192587
disodium;hydride;4-(1H-indol-3-yl)butanoic acid
CID 174726095
1-hydroxy-11-(1H-indol-3-yl)undecane-2,8-dione
CID 58248576
3-cyano-N-[2-(1H-indol-3-yl)ethyl]-N-methylpropanamide
CID 115174014
N-(2-hydroxy-2-methylpropyl)-4-(1H-indol-3-yl)-N-methylbutanamide
CID 79270948
S-amino 4-(1H-indol-3-yl)butanethioate
CID 87254354
6-(1H-indol-3-yl)hexan-3-one
CID 58575746
4-(1H-indol-3-yl)-1-phenylbutan-1-one
CID 101437539
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
1-(2,6-dihydroxyphenyl)-4-(1H-indol-3-yl)butan-1-one
CID 149029934
ethyl 4-(1H-indol-3-yl)butanoate;hydrochloride
CID 67834075

Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-4-(1H-indol-3-yl)butanamide?
The IUPAC name of N,N-bis(cyanomethyl)-4-(1H-indol-3-yl)butanamide (CID 43582543) is N,N-bis(cyanomethyl)-4-(1H-indol-3-yl)butanamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-4-(1H-indol-3-yl)butanamide?
The canonical SMILES for N,N-bis(cyanomethyl)-4-(1H-indol-3-yl)butanamide is N#CCN(CC#N)C(=O)CCCc1c[nH]c2ccccc12.
What is the InChIKey of N,N-bis(cyanomethyl)-4-(1H-indol-3-yl)butanamide?
The InChIKey is LTUUMSFJXBPULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c17-8-10-20(11-9-18)16(21)7-3-4-13-12-19-15-6-2-1-5-14(13)15/h1-2,5-6,12,19H,3-4,7,10-11H2.
What are the key properties of N,N-bis(cyanomethyl)-4-(1H-indol-3-yl)butanamide?
N,N-bis(cyanomethyl)-4-(1H-indol-3-yl)butanamide has a molecular weight of 280.33 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyanomethyl)-4-(1H-indol-3-yl)butanamide is sourced from PubChem (CID 43582543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).