methyl 1-[(6-chloro-3-pyridinyl)methyl]indole-2-carboxylate

C16H13ClN2O2 — CID 3742474

IUPACmethyl 1-[(6-chloro-3-pyridinyl)methyl]indole-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2n1Cc1ccc(Cl)nc1
InChIInChI=1S/C16H13ClN2O2/c1-21-16(20)14-8-12-4-2-3-5-13(12)19(14)10-11-6-7-15(17)18-9-11/h2-9H,10H2,1H3
InChIKeyFJIZPSDPHZDQDC-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.52
Rot. Bonds3

About methyl 1-[(6-chloro-3-pyridinyl)methyl]indole-2-carboxylate

methyl 1-[(6-chloro-3-pyridinyl)methyl]indole-2-carboxylate (PubChem CID 3742474) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is methyl 1-[(6-chloro-3-pyridinyl)methyl]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(6-chloro-3-pyridinyl)methyl]indole-2-carboxylate
PubChem CID3742474
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Namemethyl 1-[(6-chloro-3-pyridinyl)methyl]indole-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2n1Cc1ccc(Cl)nc1
InChIInChI=1S/C16H13ClN2O2/c1-21-16(20)14-8-12-4-2-3-5-13(12)19(14)10-11-6-7-15(17)18-9-11/h2-9H,10H2,1H3
InChIKeyFJIZPSDPHZDQDC-UHFFFAOYSA-N
XLogP3.52
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(6-chloro-3-pyridinyl)methyl]indole-2-carboxylate?
The IUPAC name of methyl 1-[(6-chloro-3-pyridinyl)methyl]indole-2-carboxylate (CID 3742474) is methyl 1-[(6-chloro-3-pyridinyl)methyl]indole-2-carboxylate.
What is the SMILES notation for methyl 1-[(6-chloro-3-pyridinyl)methyl]indole-2-carboxylate?
The canonical SMILES for methyl 1-[(6-chloro-3-pyridinyl)methyl]indole-2-carboxylate is COC(=O)c1cc2ccccc2n1Cc1ccc(Cl)nc1.
What is the InChIKey of methyl 1-[(6-chloro-3-pyridinyl)methyl]indole-2-carboxylate?
The InChIKey is FJIZPSDPHZDQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c1-21-16(20)14-8-12-4-2-3-5-13(12)19(14)10-11-6-7-15(17)18-9-11/h2-9H,10H2,1H3.
What are the key properties of methyl 1-[(6-chloro-3-pyridinyl)methyl]indole-2-carboxylate?
methyl 1-[(6-chloro-3-pyridinyl)methyl]indole-2-carboxylate has a molecular weight of 300.75 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(6-chloro-3-pyridinyl)methyl]indole-2-carboxylate is sourced from PubChem (CID 3742474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).