6-amino-N,N-bis(cyanomethyl)-1H-indole-3-carboxamide

C13H11N5O — CID 61090071

IUPAC6-amino-N,N-bis(cyanomethyl)-1H-indole-3-carboxamide
SMILESN#CCN(CC#N)C(=O)c1c[nH]c2cc(N)ccc12
InChIInChI=1S/C13H11N5O/c14-3-5-18(6-4-15)13(19)11-8-17-12-7-9(16)1-2-10(11)12/h1-2,7-8,17H,5-6,16H2
InChIKeyWGHKGOUWBCTXQI-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.24
Rot. Bonds3

About 6-amino-N,N-bis(cyanomethyl)-1H-indole-3-carboxamide

6-amino-N,N-bis(cyanomethyl)-1H-indole-3-carboxamide (PubChem CID 61090071) has the molecular formula C13H11N5O and a molecular weight of 253.26 g/mol. Its IUPAC name is 6-amino-N,N-bis(cyanomethyl)-1H-indole-3-carboxamide.

Molecular Properties

Compound Name6-amino-N,N-bis(cyanomethyl)-1H-indole-3-carboxamide
PubChem CID61090071
Molecular FormulaC13H11N5O
Molecular Weight253.26 g/mol
Exact Mass253.10
IUPAC Name6-amino-N,N-bis(cyanomethyl)-1H-indole-3-carboxamide
SMILESN#CCN(CC#N)C(=O)c1c[nH]c2cc(N)ccc12
InChIInChI=1S/C13H11N5O/c14-3-5-18(6-4-15)13(19)11-8-17-12-7-9(16)1-2-10(11)12/h1-2,7-8,17H,5-6,16H2
InChIKeyWGHKGOUWBCTXQI-UHFFFAOYSA-N
XLogP1.24
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-N,N-bis(2-cyanoethyl)-1H-indole-3-carboxamide
CID 61116492
6-amino-N-ethyl-N-(2-methylbutyl)-1H-indole-3-carboxamide
CID 79471867
6-amino-N-[2-(dimethylamino)ethyl]-N-methyl-1H-indole-3-carboxamide
CID 63694066
6-amino-N-methyl-N-propyl-1H-indole-3-carboxamide
CID 61094974
6-amino-N-(2-hydroxypropyl)-N-methyl-1H-indole-3-carboxamide
CID 62334013
6-amino-N-[(1-hydroxycyclopentyl)methyl]-N-methyl-1H-indole-3-carboxamide
CID 114946750
6-amino-N-(2,2-difluoroethyl)-1H-indole-3-carboxamide
CID 115405243
5-amino-N,N-bis(cyanomethyl)-1H-indazole-3-carboxamide
CID 54944392
6-amino-N-(3-hydroxypropyl)-N-propan-2-yl-1H-indole-3-carboxamide
CID 61138342
4-amino-N,N-bis(cyanomethyl)-1H-pyrrole-2-carboxamide
CID 43642564
6-amino-N-methyl-N-(pyridin-4-ylmethyl)-1H-indole-3-carboxamide
CID 61095235
6-amino-N-(3,3-dimethylbutyl)-1H-indole-3-carboxamide
CID 115597694

Frequently Asked Questions

What is the IUPAC name of 6-amino-N,N-bis(cyanomethyl)-1H-indole-3-carboxamide?
The IUPAC name of 6-amino-N,N-bis(cyanomethyl)-1H-indole-3-carboxamide (CID 61090071) is 6-amino-N,N-bis(cyanomethyl)-1H-indole-3-carboxamide.
What is the SMILES notation for 6-amino-N,N-bis(cyanomethyl)-1H-indole-3-carboxamide?
The canonical SMILES for 6-amino-N,N-bis(cyanomethyl)-1H-indole-3-carboxamide is N#CCN(CC#N)C(=O)c1c[nH]c2cc(N)ccc12.
What is the InChIKey of 6-amino-N,N-bis(cyanomethyl)-1H-indole-3-carboxamide?
The InChIKey is WGHKGOUWBCTXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O/c14-3-5-18(6-4-15)13(19)11-8-17-12-7-9(16)1-2-10(11)12/h1-2,7-8,17H,5-6,16H2.
What are the key properties of 6-amino-N,N-bis(cyanomethyl)-1H-indole-3-carboxamide?
6-amino-N,N-bis(cyanomethyl)-1H-indole-3-carboxamide has a molecular weight of 253.26 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N,N-bis(cyanomethyl)-1H-indole-3-carboxamide is sourced from PubChem (CID 61090071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).