ethyl 1-[(6-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carboxylate

C18H14ClF3N2O2 — CID 58306816

IUPACethyl 1-[(6-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)cc2ccn(Cc3cccc(Cl)n3)c12
InChIInChI=1S/C18H14ClF3N2O2/c1-2-26-17(25)14-9-12(18(20,21)22)8-11-6-7-24(16(11)14)10-13-4-3-5-15(19)23-13/h3-9H,2,10H2,1H3
InChIKeyFXKMVFRRCGANMA-UHFFFAOYSA-N
MW382.77 g/mol
LogP4.93
Rot. Bonds4

About ethyl 1-[(6-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carboxylate

ethyl 1-[(6-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carboxylate (PubChem CID 58306816) has the molecular formula C18H14ClF3N2O2 and a molecular weight of 382.77 g/mol. Its IUPAC name is ethyl 1-[(6-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(6-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carboxylate
PubChem CID58306816
Molecular FormulaC18H14ClF3N2O2
Molecular Weight382.77 g/mol
Exact Mass382.07
IUPAC Nameethyl 1-[(6-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)cc2ccn(Cc3cccc(Cl)n3)c12
InChIInChI=1S/C18H14ClF3N2O2/c1-2-26-17(25)14-9-12(18(20,21)22)8-11-6-7-24(16(11)14)10-13-4-3-5-15(19)23-13/h3-9H,2,10H2,1H3
InChIKeyFXKMVFRRCGANMA-UHFFFAOYSA-N
XLogP4.93
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.77
LogP ≤ 54.93
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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Related Compounds

CID 951976
CID 951976
CID 118436458
CID 118436458
CID 118436466
CID 118436466
CID 118436477
CID 118436477
CID 118436562
CID 118436562
CID 118436634
CID 118436634
CID 1491186
CID 1491186
CID 1491222
CID 1491222
CID 3772753
CID 3772753
CID 6603257
CID 6603257
CID 44448922
CID 44448922
CID 3742474
CID 3742474

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(6-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carboxylate?
The IUPAC name of ethyl 1-[(6-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carboxylate (CID 58306816) is ethyl 1-[(6-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carboxylate.
What is the SMILES notation for ethyl 1-[(6-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carboxylate?
The canonical SMILES for ethyl 1-[(6-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carboxylate is CCOC(=O)c1cc(C(F)(F)F)cc2ccn(Cc3cccc(Cl)n3)c12.
What is the InChIKey of ethyl 1-[(6-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carboxylate?
The InChIKey is FXKMVFRRCGANMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O2/c1-2-26-17(25)14-9-12(18(20,21)22)8-11-6-7-24(16(11)14)10-13-4-3-5-15(19)23-13/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 1-[(6-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carboxylate?
ethyl 1-[(6-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carboxylate has a molecular weight of 382.77 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(6-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carboxylate is sourced from PubChem (CID 58306816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).