methyl 3-(6,7-dichloro-3-iodo-1H-indol-2-yl)propanoate

C12H10Cl2INO2 — CID 170426788

IUPACmethyl 3-(6,7-dichloro-3-iodo-1H-indol-2-yl)propanoate
SMILESCOC(=O)CCc1[nH]c2c(Cl)c(Cl)ccc2c1I
InChIInChI=1S/C12H10Cl2INO2/c1-18-9(17)5-4-8-11(15)6-2-3-7(13)10(14)12(6)16-8/h2-3,16H,4-5H2,1H3
InChIKeyMIZCFXCSFILQOK-UHFFFAOYSA-N
MW398.03 g/mol
LogP4.18
Rot. Bonds3

About methyl 3-(6,7-dichloro-3-iodo-1H-indol-2-yl)propanoate

methyl 3-(6,7-dichloro-3-iodo-1H-indol-2-yl)propanoate (PubChem CID 170426788) has the molecular formula C12H10Cl2INO2 and a molecular weight of 398.03 g/mol. Its IUPAC name is methyl 3-(6,7-dichloro-3-iodo-1H-indol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(6,7-dichloro-3-iodo-1H-indol-2-yl)propanoate
PubChem CID170426788
Molecular FormulaC12H10Cl2INO2
Molecular Weight398.03 g/mol
Exact Mass396.91
IUPAC Namemethyl 3-(6,7-dichloro-3-iodo-1H-indol-2-yl)propanoate
SMILESCOC(=O)CCc1[nH]c2c(Cl)c(Cl)ccc2c1I
InChIInChI=1S/C12H10Cl2INO2/c1-18-9(17)5-4-8-11(15)6-2-3-7(13)10(14)12(6)16-8/h2-3,16H,4-5H2,1H3
InChIKeyMIZCFXCSFILQOK-UHFFFAOYSA-N
XLogP4.18
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.03
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 3-(6,7-dichloro-3-iodo-1H-indol-2-yl)propanoate 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

methyl 3-(6-chloro-5-fluoro-1H-indol-2-yl)propanoate
CID 68676261
3-(6-chloro-5-fluoro-1H-indol-2-yl)propanoic acid
CID 141612626
8-Chlorocarbazole-1-yl-ethanoic acid, methyl ester
CID 91740274
4-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoic acid
CID 10293298
ethyl 2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetate
CID 12746855
2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetic acid
CID 12746858
2-(7,8-Dichloro-1-ethyl-4-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl)acetic acid
CID 13690389
2-[(1S,4R)-7,8-dichloro-1-ethyl-4-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid
CID 13690392
methyl 4-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoate
CID 18175140
methyl 4-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoate
CID 18175146
ethyl 3-(6-chloro-1H-indol-2-yl)-3-cyanopropanoate
CID 20536611
7,8-dichloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid
CID 21399942

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6,7-dichloro-3-iodo-1H-indol-2-yl)propanoate?
The IUPAC name of methyl 3-(6,7-dichloro-3-iodo-1H-indol-2-yl)propanoate (CID 170426788) is methyl 3-(6,7-dichloro-3-iodo-1H-indol-2-yl)propanoate.
What is the SMILES notation for methyl 3-(6,7-dichloro-3-iodo-1H-indol-2-yl)propanoate?
The canonical SMILES for methyl 3-(6,7-dichloro-3-iodo-1H-indol-2-yl)propanoate is COC(=O)CCc1[nH]c2c(Cl)c(Cl)ccc2c1I.
What is the InChIKey of methyl 3-(6,7-dichloro-3-iodo-1H-indol-2-yl)propanoate?
The InChIKey is MIZCFXCSFILQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2INO2/c1-18-9(17)5-4-8-11(15)6-2-3-7(13)10(14)12(6)16-8/h2-3,16H,4-5H2,1H3.
What are the key properties of methyl 3-(6,7-dichloro-3-iodo-1H-indol-2-yl)propanoate?
methyl 3-(6,7-dichloro-3-iodo-1H-indol-2-yl)propanoate has a molecular weight of 398.03 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6,7-dichloro-3-iodo-1H-indol-2-yl)propanoate is sourced from PubChem (CID 170426788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).