N,N-bis(cyanomethyl)-1H-indole-4-carboxamide

C13H10N4O — CID 43582545

IUPACN,N-bis(cyanomethyl)-1H-indole-4-carboxamide
SMILESN#CCN(CC#N)C(=O)c1cccc2[nH]ccc12
InChIInChI=1S/C13H10N4O/c14-5-8-17(9-6-15)13(18)11-2-1-3-12-10(11)4-7-16-12/h1-4,7,16H,8-9H2
InChIKeyJDRIGHDKJMNDQC-UHFFFAOYSA-N
MW238.25 g/mol
LogP1.66
Rot. Bonds3

About N,N-bis(cyanomethyl)-1H-indole-4-carboxamide

N,N-bis(cyanomethyl)-1H-indole-4-carboxamide (PubChem CID 43582545) has the molecular formula C13H10N4O and a molecular weight of 238.25 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-1H-indole-4-carboxamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-1H-indole-4-carboxamide
PubChem CID43582545
Molecular FormulaC13H10N4O
Molecular Weight238.25 g/mol
Exact Mass238.09
IUPAC NameN,N-bis(cyanomethyl)-1H-indole-4-carboxamide
SMILESN#CCN(CC#N)C(=O)c1cccc2[nH]ccc12
InChIInChI=1S/C13H10N4O/c14-5-8-17(9-6-15)13(18)11-2-1-3-12-10(11)4-7-16-12/h1-4,7,16H,8-9H2
InChIKeyJDRIGHDKJMNDQC-UHFFFAOYSA-N
XLogP1.66
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 51.66
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

N,N-bis(cyanomethyl)-2-iodobenzamide
CID 615773
3-[ethyl(1H-indole-4-carbonyl)amino]-2-methylpropanoic acid
CID 62827566
N-propyl-N-(2,2,2-trifluoroethyl)-1H-indole-4-carboxamide
CID 60958905
1H-indole-4-carbonyl bromide
CID 175285982
1H-indole-4-carboxylate
CID 6951562
1H-indole-4-carbohydrazide
CID 43316644
N-[[1-(dimethylamino)cyclobutyl]methyl]-N-methyl-1H-indole-4-carboxamide
CID 105420080
N-methoxy-N-propyl-1H-indole-4-carboxamide
CID 114277166
4-(dimethylamino)-3-(1H-indol-4-yl)-2-methylbut-2-enoic acid
CID 67631052
N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-1H-indole-4-carboxamide
CID 60959260
N-[2-(ethylamino)-2-oxoethyl]-N-methyl-1H-indole-4-carboxamide
CID 60959512
N-(2-hydroxypropyl)-1H-indole-4-carboxamide
CID 43501200

Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-1H-indole-4-carboxamide?
The IUPAC name of N,N-bis(cyanomethyl)-1H-indole-4-carboxamide (CID 43582545) is N,N-bis(cyanomethyl)-1H-indole-4-carboxamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-1H-indole-4-carboxamide?
The canonical SMILES for N,N-bis(cyanomethyl)-1H-indole-4-carboxamide is N#CCN(CC#N)C(=O)c1cccc2[nH]ccc12.
What is the InChIKey of N,N-bis(cyanomethyl)-1H-indole-4-carboxamide?
The InChIKey is JDRIGHDKJMNDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O/c14-5-8-17(9-6-15)13(18)11-2-1-3-12-10(11)4-7-16-12/h1-4,7,16H,8-9H2.
What are the key properties of N,N-bis(cyanomethyl)-1H-indole-4-carboxamide?
N,N-bis(cyanomethyl)-1H-indole-4-carboxamide has a molecular weight of 238.25 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyanomethyl)-1H-indole-4-carboxamide is sourced from PubChem (CID 43582545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).