tert-butyl N-(cyanomethyl)-N-(6,7-dichloro-1H-indol-4-yl)carbamate

C15H15Cl2N3O2 — CID 170427614

IUPACtert-butyl N-(cyanomethyl)-N-(6,7-dichloro-1H-indol-4-yl)carbamate
SMILESCC(C)(C)OC(=O)N(CC#N)c1cc(Cl)c(Cl)c2[nH]ccc12
InChIInChI=1S/C15H15Cl2N3O2/c1-15(2,3)22-14(21)20(7-5-18)11-8-10(16)12(17)13-9(11)4-6-19-13/h4,6,8,19H,7H2,1-3H3
InChIKeyPHLLUBHPWRSKCB-UHFFFAOYSA-N
MW340.21 g/mol
LogP4.74
Rot. Bonds2

About tert-butyl N-(cyanomethyl)-N-(6,7-dichloro-1H-indol-4-yl)carbamate

tert-butyl N-(cyanomethyl)-N-(6,7-dichloro-1H-indol-4-yl)carbamate (PubChem CID 170427614) has the molecular formula C15H15Cl2N3O2 and a molecular weight of 340.21 g/mol. Its IUPAC name is tert-butyl N-(cyanomethyl)-N-(6,7-dichloro-1H-indol-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(cyanomethyl)-N-(6,7-dichloro-1H-indol-4-yl)carbamate
PubChem CID170427614
Molecular FormulaC15H15Cl2N3O2
Molecular Weight340.21 g/mol
Exact Mass339.05
IUPAC Nametert-butyl N-(cyanomethyl)-N-(6,7-dichloro-1H-indol-4-yl)carbamate
SMILESCC(C)(C)OC(=O)N(CC#N)c1cc(Cl)c(Cl)c2[nH]ccc12
InChIInChI=1S/C15H15Cl2N3O2/c1-15(2,3)22-14(21)20(7-5-18)11-8-10(16)12(17)13-9(11)4-6-19-13/h4,6,8,19H,7H2,1-3H3
InChIKeyPHLLUBHPWRSKCB-UHFFFAOYSA-N
XLogP4.74
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 54.74
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

5,6-Dichlorogramine
CID 14373876
tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-1H-indol-4-yl)carbamate
CID 123338668
tert-butyl N-(6-chloro-7-fluoro-1H-indol-4-yl)carbamate
CID 170426895
6,7-dichloro-N-(2-fluoroethyl)-1H-indol-4-amine
CID 170427358
6,7-dichloro-N-(2-fluoroethyl)-3-iodo-1H-indol-4-amine
CID 170427696
tert-butyl N-(6-chloro-7-fluoro-3-iodo-1H-indol-4-yl)carbamate
CID 170550409
6,7-dichloro-N-(2-fluoroethyl)-3-methyl-1H-indol-4-amine
CID 170610128
tert-butyl 4-(5-chloro-1H-indol-3-yl)-5,6-dihydropyridine-1(2H)-carboxylate
CID 12072032
tert-butyl 4-(5-chloro-1H-indol-3-yl)piperidine-1-carboxylate
CID 12072033
4-(6-Chloro-1H-indol-3-yl)-piperidine-1-carboxylic acid tert-butyl ester
CID 12072041
3-[1-(t-Butoxycarbonyl)-1,2,3,6-tetrahydro-4-pyridinyl]-6-chloroindole
CID 18407063
acetic acid;5,6-dichloro-1H-indole
CID 19795501

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(cyanomethyl)-N-(6,7-dichloro-1H-indol-4-yl)carbamate?
The IUPAC name of tert-butyl N-(cyanomethyl)-N-(6,7-dichloro-1H-indol-4-yl)carbamate (CID 170427614) is tert-butyl N-(cyanomethyl)-N-(6,7-dichloro-1H-indol-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(cyanomethyl)-N-(6,7-dichloro-1H-indol-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(cyanomethyl)-N-(6,7-dichloro-1H-indol-4-yl)carbamate is CC(C)(C)OC(=O)N(CC#N)c1cc(Cl)c(Cl)c2[nH]ccc12.
What is the InChIKey of tert-butyl N-(cyanomethyl)-N-(6,7-dichloro-1H-indol-4-yl)carbamate?
The InChIKey is PHLLUBHPWRSKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3O2/c1-15(2,3)22-14(21)20(7-5-18)11-8-10(16)12(17)13-9(11)4-6-19-13/h4,6,8,19H,7H2,1-3H3.
What are the key properties of tert-butyl N-(cyanomethyl)-N-(6,7-dichloro-1H-indol-4-yl)carbamate?
tert-butyl N-(cyanomethyl)-N-(6,7-dichloro-1H-indol-4-yl)carbamate has a molecular weight of 340.21 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(cyanomethyl)-N-(6,7-dichloro-1H-indol-4-yl)carbamate is sourced from PubChem (CID 170427614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).