tert-butyl N-(cyanomethyl)-N-(6,7-dichloro-3-iodo-1H-indol-4-yl)carbamate

C15H14Cl2IN3O2 — CID 170427110

IUPACtert-butyl N-(cyanomethyl)-N-(6,7-dichloro-3-iodo-1H-indol-4-yl)carbamate
SMILESCC(C)(C)OC(=O)N(CC#N)c1cc(Cl)c(Cl)c2[nH]cc(I)c12
InChIInChI=1S/C15H14Cl2IN3O2/c1-15(2,3)23-14(22)21(5-4-19)10-6-8(16)12(17)13-11(10)9(18)7-20-13/h6-7,20H,5H2,1-3H3
InChIKeyWDVKTTHBUTYBRR-UHFFFAOYSA-N
MW466.11 g/mol
LogP5.34
Rot. Bonds2

About tert-butyl N-(cyanomethyl)-N-(6,7-dichloro-3-iodo-1H-indol-4-yl)carbamate

tert-butyl N-(cyanomethyl)-N-(6,7-dichloro-3-iodo-1H-indol-4-yl)carbamate (PubChem CID 170427110) has the molecular formula C15H14Cl2IN3O2 and a molecular weight of 466.11 g/mol. Its IUPAC name is tert-butyl N-(cyanomethyl)-N-(6,7-dichloro-3-iodo-1H-indol-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(cyanomethyl)-N-(6,7-dichloro-3-iodo-1H-indol-4-yl)carbamate
PubChem CID170427110
Molecular FormulaC15H14Cl2IN3O2
Molecular Weight466.11 g/mol
Exact Mass464.95
IUPAC Nametert-butyl N-(cyanomethyl)-N-(6,7-dichloro-3-iodo-1H-indol-4-yl)carbamate
SMILESCC(C)(C)OC(=O)N(CC#N)c1cc(Cl)c(Cl)c2[nH]cc(I)c12
InChIInChI=1S/C15H14Cl2IN3O2/c1-15(2,3)23-14(22)21(5-4-19)10-6-8(16)12(17)13-11(10)9(18)7-20-13/h6-7,20H,5H2,1-3H3
InChIKeyWDVKTTHBUTYBRR-UHFFFAOYSA-N
XLogP5.34
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.11
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-(cyanomethyl)-N-(6,7-dichloro-3-iodo-1H-indol-4-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-Boc-5,6-Dichloro-1H-indole
CID 45789932
5,6-dichloro-1H-indol-4-amine
CID 57183209
1,1-Dimethylethyl 4-(7-chloro-1H-indol-4-yl)-1-piperazinecarboxylate
CID 69537633
4-(5-Chloro-1H-indol-4-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 69537650
N-(6,7-dichloro-1H-indol-3-yl)-N-ethylacetamide
CID 70222196
acetic acid;N,N-dimethyl-1-(5,6,7-trichloro-1H-indol-3-yl)methanamine
CID 90101372
tert-butyl N-(6-chloro-1H-indol-4-yl)-N-(1-methylpiperidin-4-yl)carbamate
CID 130338409

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(cyanomethyl)-N-(6,7-dichloro-3-iodo-1H-indol-4-yl)carbamate?
The IUPAC name of tert-butyl N-(cyanomethyl)-N-(6,7-dichloro-3-iodo-1H-indol-4-yl)carbamate (CID 170427110) is tert-butyl N-(cyanomethyl)-N-(6,7-dichloro-3-iodo-1H-indol-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(cyanomethyl)-N-(6,7-dichloro-3-iodo-1H-indol-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(cyanomethyl)-N-(6,7-dichloro-3-iodo-1H-indol-4-yl)carbamate is CC(C)(C)OC(=O)N(CC#N)c1cc(Cl)c(Cl)c2[nH]cc(I)c12.
What is the InChIKey of tert-butyl N-(cyanomethyl)-N-(6,7-dichloro-3-iodo-1H-indol-4-yl)carbamate?
The InChIKey is WDVKTTHBUTYBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2IN3O2/c1-15(2,3)23-14(22)21(5-4-19)10-6-8(16)12(17)13-11(10)9(18)7-20-13/h6-7,20H,5H2,1-3H3.
What are the key properties of tert-butyl N-(cyanomethyl)-N-(6,7-dichloro-3-iodo-1H-indol-4-yl)carbamate?
tert-butyl N-(cyanomethyl)-N-(6,7-dichloro-3-iodo-1H-indol-4-yl)carbamate has a molecular weight of 466.11 g/mol, XLogP of 5.34, 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-3-iodo-1H-indol-4-yl)carbamate is sourced from PubChem (CID 170427110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).