ethyl N-[[3-(cyanomethyl)-1H-indol-5-yl]methyl]carbamate

C14H15N3O2 — CID 131715970

IUPACethyl N-[[3-(cyanomethyl)-1H-indol-5-yl]methyl]carbamate
SMILESCCOC(=O)NCc1ccc2[nH]cc(CC#N)c2c1
InChIInChI=1S/C14H15N3O2/c1-2-19-14(18)17-8-10-3-4-13-12(7-10)11(5-6-15)9-16-13/h3-4,7,9,16H,2,5,8H2,1H3,(H,17,18)
InChIKeyRUIXZFQZWFSJAE-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.48
Rot. Bonds4

About ethyl N-[[3-(cyanomethyl)-1H-indol-5-yl]methyl]carbamate

ethyl N-[[3-(cyanomethyl)-1H-indol-5-yl]methyl]carbamate (PubChem CID 131715970) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is ethyl N-[[3-(cyanomethyl)-1H-indol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[3-(cyanomethyl)-1H-indol-5-yl]methyl]carbamate
PubChem CID131715970
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Nameethyl N-[[3-(cyanomethyl)-1H-indol-5-yl]methyl]carbamate
SMILESCCOC(=O)NCc1ccc2[nH]cc(CC#N)c2c1
InChIInChI=1S/C14H15N3O2/c1-2-19-14(18)17-8-10-3-4-13-12(7-10)11(5-6-15)9-16-13/h3-4,7,9,16H,2,5,8H2,1H3,(H,17,18)
InChIKeyRUIXZFQZWFSJAE-UHFFFAOYSA-N
XLogP2.48
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(cyanomethyl)-1H-indol-5-yl]acetamide
CID 12803112
ethyl N-(1H-indol-5-ylmethyl)carbamate
CID 59248610
2-(5-acetyl-1H-indol-3-yl)acetonitrile
CID 119094542
ethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate
CID 166366025
3-[3-(cyanomethyl)-1H-indol-5-yl]-1,1-dimethylurea
CID 70396619
ethyl N-[(3,4-diaminophenyl)methyl]carbamate
CID 130366044
butyl N-[2-[5-[(dimethylamino)methyl]-1H-indol-3-yl]ethyl]carbamate
CID 139908727
ethyl N-[(3-amino-4-methylphenyl)methyl]carbamate
CID 58780499
2-[3-[(dimethylamino)methyl]-1H-indol-5-yl]acetonitrile
CID 170886401
ethyl 3-(1H-indol-3-ylmethylamino)-3-oxopropanoate
CID 115138557
[3-(cyanomethyl)-1H-indol-5-yl]thiourea
CID 12803108
1-[3-(cyanomethyl)-1H-indol-5-yl]-N-methylpropane-1-sulfonamide
CID 67906300

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[3-(cyanomethyl)-1H-indol-5-yl]methyl]carbamate?
The IUPAC name of ethyl N-[[3-(cyanomethyl)-1H-indol-5-yl]methyl]carbamate (CID 131715970) is ethyl N-[[3-(cyanomethyl)-1H-indol-5-yl]methyl]carbamate.
What is the SMILES notation for ethyl N-[[3-(cyanomethyl)-1H-indol-5-yl]methyl]carbamate?
The canonical SMILES for ethyl N-[[3-(cyanomethyl)-1H-indol-5-yl]methyl]carbamate is CCOC(=O)NCc1ccc2[nH]cc(CC#N)c2c1.
What is the InChIKey of ethyl N-[[3-(cyanomethyl)-1H-indol-5-yl]methyl]carbamate?
The InChIKey is RUIXZFQZWFSJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-2-19-14(18)17-8-10-3-4-13-12(7-10)11(5-6-15)9-16-13/h3-4,7,9,16H,2,5,8H2,1H3,(H,17,18).
What are the key properties of ethyl N-[[3-(cyanomethyl)-1H-indol-5-yl]methyl]carbamate?
ethyl N-[[3-(cyanomethyl)-1H-indol-5-yl]methyl]carbamate has a molecular weight of 257.29 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[3-(cyanomethyl)-1H-indol-5-yl]methyl]carbamate is sourced from PubChem (CID 131715970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).