4-chloro-3-(iodomethyl)-1-methylindole;N,N-dimethylmethanamine

C13H18ClIN2 — CID 69427691

IUPAC4-chloro-3-(iodomethyl)-1-methylindole;N,N-dimethylmethanamine
SMILESCN(C)C.Cn1cc(CI)c2c(Cl)cccc21
InChIInChI=1S/C10H9ClIN.C3H9N/c1-13-6-7(5-12)10-8(11)3-2-4-9(10)13;1-4(2)3/h2-4,6H,5H2,1H3;1-3H3
InChIKeyIDJKBNWLCNOTBN-UHFFFAOYSA-N
MW364.66 g/mol
LogP3.94
Rot. Bonds1

About 4-chloro-3-(iodomethyl)-1-methylindole;N,N-dimethylmethanamine

4-chloro-3-(iodomethyl)-1-methylindole;N,N-dimethylmethanamine (PubChem CID 69427691) has the molecular formula C13H18ClIN2 and a molecular weight of 364.66 g/mol. Its IUPAC name is 4-chloro-3-(iodomethyl)-1-methylindole;N,N-dimethylmethanamine.

Molecular Properties

Compound Name4-chloro-3-(iodomethyl)-1-methylindole;N,N-dimethylmethanamine
PubChem CID69427691
Molecular FormulaC13H18ClIN2
Molecular Weight364.66 g/mol
Exact Mass364.02
IUPAC Name4-chloro-3-(iodomethyl)-1-methylindole;N,N-dimethylmethanamine
SMILESCN(C)C.Cn1cc(CI)c2c(Cl)cccc21
InChIInChI=1S/C10H9ClIN.C3H9N/c1-13-6-7(5-12)10-8(11)3-2-4-9(10)13;1-4(2)3/h2-4,6H,5H2,1H3;1-3H3
InChIKeyIDJKBNWLCNOTBN-UHFFFAOYSA-N
XLogP3.94
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.66
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-1-methylindol-3-yl)methanol
CID 117119629
4-chloro-1-methyl-3-(piperazin-1-ylmethyl)indole
CID 82666815
O-[2-(3-chloro-1-methylindol-4-yl)ethyl]hydroxylamine
CID 117322623
4-(3-chloro-1-methylindol-4-yl)butan-1-amine
CID 117345887
(3-chloro-1-methylindol-4-yl)azanium
CID 154616293
5-chloro-1-methylquinolin-4-one
CID 122129798
1-[4-chloro-1-[(4-methylphenyl)methyl]indol-3-yl]-N,N-dimethylmethanamine
CID 134092367
4-chloro-1-propan-2-yl-3-(propan-2-ylsulfanylmethyl)indole
CID 117172066
2-[4-chloro-1-tri(propan-2-yl)silylindol-3-yl]-N,N-dimethylethanamine
CID 101182363
1,2-dichloro-3-(iodomethyl)benzene
CID 107310418
(3-ethyl-1-methylindol-4-yl)methanamine
CID 115017614
5-(4-chloro-1-methylindol-3-yl)-1-methylpyrazol-4-amine
CID 115109191

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(iodomethyl)-1-methylindole;N,N-dimethylmethanamine?
The IUPAC name of 4-chloro-3-(iodomethyl)-1-methylindole;N,N-dimethylmethanamine (CID 69427691) is 4-chloro-3-(iodomethyl)-1-methylindole;N,N-dimethylmethanamine.
What is the SMILES notation for 4-chloro-3-(iodomethyl)-1-methylindole;N,N-dimethylmethanamine?
The canonical SMILES for 4-chloro-3-(iodomethyl)-1-methylindole;N,N-dimethylmethanamine is CN(C)C.Cn1cc(CI)c2c(Cl)cccc21.
What is the InChIKey of 4-chloro-3-(iodomethyl)-1-methylindole;N,N-dimethylmethanamine?
The InChIKey is IDJKBNWLCNOTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClIN.C3H9N/c1-13-6-7(5-12)10-8(11)3-2-4-9(10)13;1-4(2)3/h2-4,6H,5H2,1H3;1-3H3.
What are the key properties of 4-chloro-3-(iodomethyl)-1-methylindole;N,N-dimethylmethanamine?
4-chloro-3-(iodomethyl)-1-methylindole;N,N-dimethylmethanamine has a molecular weight of 364.66 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(iodomethyl)-1-methylindole;N,N-dimethylmethanamine is sourced from PubChem (CID 69427691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).