N-ethyl-2-(5-isocyano-1H-indol-3-yl)-N-methylethanamine

C14H17N3 — CID 162773393

IUPACN-ethyl-2-(5-isocyano-1H-indol-3-yl)-N-methylethanamine
SMILES[C-]#[N+]c1ccc2[nH]cc(CCN(C)CC)c2c1
InChIInChI=1S/C14H17N3/c1-4-17(3)8-7-11-10-16-14-6-5-12(15-2)9-13(11)14/h5-6,9-10,16H,4,7-8H2,1,3H3
InChIKeyXITGYUXSGRTQGG-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.21
Rot. Bonds4

About N-ethyl-2-(5-isocyano-1H-indol-3-yl)-N-methylethanamine

N-ethyl-2-(5-isocyano-1H-indol-3-yl)-N-methylethanamine (PubChem CID 162773393) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is N-ethyl-2-(5-isocyano-1H-indol-3-yl)-N-methylethanamine.

Molecular Properties

Compound NameN-ethyl-2-(5-isocyano-1H-indol-3-yl)-N-methylethanamine
PubChem CID162773393
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC NameN-ethyl-2-(5-isocyano-1H-indol-3-yl)-N-methylethanamine
SMILES[C-]#[N+]c1ccc2[nH]cc(CCN(C)CC)c2c1
InChIInChI=1S/C14H17N3/c1-4-17(3)8-7-11-10-16-14-6-5-12(15-2)9-13(11)14/h5-6,9-10,16H,4,7-8H2,1,3H3
InChIKeyXITGYUXSGRTQGG-UHFFFAOYSA-N
XLogP3.21
TPSA23.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-methyl-2-(5-methylsulfonyl-1H-indol-3-yl)ethanamine;molecular hydrogen
CID 177026314
(2S)-1-(5-isocyano-1H-indol-3-yl)propan-2-amine
CID 153426014
3-[2-(dimethylamino)ethyl]-1H-indol-5-amine
CID 11820211
3-[2-[ethyl(methyl)amino]ethyl]-1H-indole-6-carbonitrile
CID 156836179
N-methyl-N-[2-(5-propan-2-yloxy-1H-indol-3-yl)ethyl]propan-1-amine
CID 177026311
3-[2-(dimethylamino)ethyl]-1H-indol-5-ol;hydrobromide
CID 171764243
[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methanol
CID 10262849
2-[2-(5-fluoro-1H-indol-3-yl)ethyl-methylamino]ethanol
CID 169001087
2-[5-(4-fluorophenyl)-1H-indol-3-yl]-N,N-dimethylethanamine
CID 54378350
4-cyano-N-[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-5-yl]benzamide
CID 92761200
N,N-dimethyl-2-[5-(2,2,2-trifluoroethylsulfanyl)-1H-indol-3-yl]ethanamine
CID 172578423
N-ethyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propan-1-amine
CID 156836218

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(5-isocyano-1H-indol-3-yl)-N-methylethanamine?
The IUPAC name of N-ethyl-2-(5-isocyano-1H-indol-3-yl)-N-methylethanamine (CID 162773393) is N-ethyl-2-(5-isocyano-1H-indol-3-yl)-N-methylethanamine.
What is the SMILES notation for N-ethyl-2-(5-isocyano-1H-indol-3-yl)-N-methylethanamine?
The canonical SMILES for N-ethyl-2-(5-isocyano-1H-indol-3-yl)-N-methylethanamine is [C-]#[N+]c1ccc2[nH]cc(CCN(C)CC)c2c1.
What is the InChIKey of N-ethyl-2-(5-isocyano-1H-indol-3-yl)-N-methylethanamine?
The InChIKey is XITGYUXSGRTQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-4-17(3)8-7-11-10-16-14-6-5-12(15-2)9-13(11)14/h5-6,9-10,16H,4,7-8H2,1,3H3.
What are the key properties of N-ethyl-2-(5-isocyano-1H-indol-3-yl)-N-methylethanamine?
N-ethyl-2-(5-isocyano-1H-indol-3-yl)-N-methylethanamine has a molecular weight of 227.31 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(5-isocyano-1H-indol-3-yl)-N-methylethanamine is sourced from PubChem (CID 162773393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).