methyl 2-(4-chloroanilino)-1H-indole-3-carboxylate

C16H13ClN2O2 — CID 42637235

IUPACmethyl 2-(4-chloroanilino)-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(Nc2ccc(Cl)cc2)[nH]c2ccccc12
InChIInChI=1S/C16H13ClN2O2/c1-21-16(20)14-12-4-2-3-5-13(12)19-15(14)18-11-8-6-10(17)7-9-11/h2-9,18-19H,1H3
InChIKeyUOKONIXFLRFLAF-UHFFFAOYSA-N
MW300.75 g/mol
LogP4.35
Rot. Bonds3

About methyl 2-(4-chloroanilino)-1H-indole-3-carboxylate

methyl 2-(4-chloroanilino)-1H-indole-3-carboxylate (PubChem CID 42637235) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is methyl 2-(4-chloroanilino)-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chloroanilino)-1H-indole-3-carboxylate
PubChem CID42637235
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Namemethyl 2-(4-chloroanilino)-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(Nc2ccc(Cl)cc2)[nH]c2ccccc12
InChIInChI=1S/C16H13ClN2O2/c1-21-16(20)14-12-4-2-3-5-13(12)19-15(14)18-11-8-6-10(17)7-9-11/h2-9,18-19H,1H3
InChIKeyUOKONIXFLRFLAF-UHFFFAOYSA-N
XLogP4.35
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloroanilino)-1H-indole-3-carboxylate?
The IUPAC name of methyl 2-(4-chloroanilino)-1H-indole-3-carboxylate (CID 42637235) is methyl 2-(4-chloroanilino)-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 2-(4-chloroanilino)-1H-indole-3-carboxylate?
The canonical SMILES for methyl 2-(4-chloroanilino)-1H-indole-3-carboxylate is COC(=O)c1c(Nc2ccc(Cl)cc2)[nH]c2ccccc12.
What is the InChIKey of methyl 2-(4-chloroanilino)-1H-indole-3-carboxylate?
The InChIKey is UOKONIXFLRFLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c1-21-16(20)14-12-4-2-3-5-13(12)19-15(14)18-11-8-6-10(17)7-9-11/h2-9,18-19H,1H3.
What are the key properties of methyl 2-(4-chloroanilino)-1H-indole-3-carboxylate?
methyl 2-(4-chloroanilino)-1H-indole-3-carboxylate has a molecular weight of 300.75 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloroanilino)-1H-indole-3-carboxylate is sourced from PubChem (CID 42637235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).