methyl 7-chloro-3-iodo-1H-indole-6-carboxylate

C10H7ClINO2 — CID 178117236

IUPACmethyl 7-chloro-3-iodo-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(I)c[nH]c2c1Cl
InChIInChI=1S/C10H7ClINO2/c1-15-10(14)6-3-2-5-7(12)4-13-9(5)8(6)11/h2-4,13H,1H3
InChIKeyUASFIWDQYUJZEQ-UHFFFAOYSA-N
MW335.53 g/mol
LogP3.21
Rot. Bonds1

About methyl 7-chloro-3-iodo-1H-indole-6-carboxylate

methyl 7-chloro-3-iodo-1H-indole-6-carboxylate (PubChem CID 178117236) has the molecular formula C10H7ClINO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is methyl 7-chloro-3-iodo-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-3-iodo-1H-indole-6-carboxylate
PubChem CID178117236
Molecular FormulaC10H7ClINO2
Molecular Weight335.53 g/mol
Exact Mass334.92
IUPAC Namemethyl 7-chloro-3-iodo-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(I)c[nH]c2c1Cl
InChIInChI=1S/C10H7ClINO2/c1-15-10(14)6-3-2-5-7(12)4-13-9(5)8(6)11/h2-4,13H,1H3
InChIKeyUASFIWDQYUJZEQ-UHFFFAOYSA-N
XLogP3.21
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.53
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-chloro-4-oxo-1H-quinoline-7-carboxylate
CID 24813935
methyl 2,3-dichloro-4-iodobenzoate
CID 134104394
dimethyl 2-chloro-3-(trifluoromethylsulfonyloxy)benzene-1,4-dicarboxylate
CID 126601709
dimethyl 1,4,5-trichloronaphthalene-2,6-dicarboxylate
CID 23265812
methyl 4-chloro-2,3-diiodobenzoate
CID 131027106
methyl 2-chloro-4-hydroxy-3-methylbenzoate
CID 11820124
methyl 2,4-dichloro-3-fluorobenzoate
CID 121228328
methyl 3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carboxylate
CID 53412715
methyl 2-chloro-4-ethylsulfonyl-3-(2-oxopropoxy)benzoate
CID 22340631
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
methyl 3-(6,7-dichloro-1H-indol-3-yl)-3-oxopropanoate
CID 82667628
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-3-iodo-1H-indole-6-carboxylate?
The IUPAC name of methyl 7-chloro-3-iodo-1H-indole-6-carboxylate (CID 178117236) is methyl 7-chloro-3-iodo-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 7-chloro-3-iodo-1H-indole-6-carboxylate?
The canonical SMILES for methyl 7-chloro-3-iodo-1H-indole-6-carboxylate is COC(=O)c1ccc2c(I)c[nH]c2c1Cl.
What is the InChIKey of methyl 7-chloro-3-iodo-1H-indole-6-carboxylate?
The InChIKey is UASFIWDQYUJZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClINO2/c1-15-10(14)6-3-2-5-7(12)4-13-9(5)8(6)11/h2-4,13H,1H3.
What are the key properties of methyl 7-chloro-3-iodo-1H-indole-6-carboxylate?
methyl 7-chloro-3-iodo-1H-indole-6-carboxylate has a molecular weight of 335.53 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-3-iodo-1H-indole-6-carboxylate is sourced from PubChem (CID 178117236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).