methyl 2-[6-chloro-2-[5-(trifluoromethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate

C18H12ClF3N2O3 — CID 23003535

IUPACmethyl 2-[6-chloro-2-[5-(trifluoromethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c(C(=O)c2ccc(C(F)(F)F)cn2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C18H12ClF3N2O3/c1-27-15(25)7-12-11-4-3-10(19)6-14(11)24-16(12)17(26)13-5-2-9(8-23-13)18(20,21)22/h2-6,8,24H,7H2,1H3
InChIKeyKGAHBJLQKSMKDP-UHFFFAOYSA-N
MW396.75 g/mol
LogP4.18
Rot. Bonds4

About methyl 2-[6-chloro-2-[5-(trifluoromethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate

methyl 2-[6-chloro-2-[5-(trifluoromethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate (PubChem CID 23003535) has the molecular formula C18H12ClF3N2O3 and a molecular weight of 396.75 g/mol. Its IUPAC name is methyl 2-[6-chloro-2-[5-(trifluoromethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-chloro-2-[5-(trifluoromethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate
PubChem CID23003535
Molecular FormulaC18H12ClF3N2O3
Molecular Weight396.75 g/mol
Exact Mass396.05
IUPAC Namemethyl 2-[6-chloro-2-[5-(trifluoromethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c(C(=O)c2ccc(C(F)(F)F)cn2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C18H12ClF3N2O3/c1-27-15(25)7-12-11-4-3-10(19)6-14(11)24-16(12)17(26)13-5-2-9(8-23-13)18(20,21)22/h2-6,8,24H,7H2,1H3
InChIKeyKGAHBJLQKSMKDP-UHFFFAOYSA-N
XLogP4.18
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.75
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-chloro-1H-indole-3-acetate
CID 161268
[6-chloro-2-[(5,6,7,8-tetrahydroisoquinolin-3-yl)carbonyl]-1H-indol-3-yl]acetic acid
CID 9864100
3-[(E)-2-carboxy-2-pyridin-3-ylethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 10045107
2-[5-ethyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
CID 18542229
2-[6-chloro-5-fluoro-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
CID 18542237
2-[5-tert-butyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
CID 18542265
2-[6-ethyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
CID 18542351
2-[5-fluoro-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
CID 18542368
2-[6-fluoro-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
CID 23003613
2-[6-chloro-2-(5-chloro-4-ethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
CID 57401647
ethyl 2-(6-chloro-2-formyl-1H-indol-3-yl)acetate
CID 14859107
methyl 3-amino-2-(6-chloro-1H-indol-3-yl)propanoate;hydrochloride
CID 20575276

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-chloro-2-[5-(trifluoromethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate?
The IUPAC name of methyl 2-[6-chloro-2-[5-(trifluoromethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate (CID 23003535) is methyl 2-[6-chloro-2-[5-(trifluoromethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-chloro-2-[5-(trifluoromethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-chloro-2-[5-(trifluoromethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate is COC(=O)Cc1c(C(=O)c2ccc(C(F)(F)F)cn2)[nH]c2cc(Cl)ccc12.
What is the InChIKey of methyl 2-[6-chloro-2-[5-(trifluoromethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate?
The InChIKey is KGAHBJLQKSMKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O3/c1-27-15(25)7-12-11-4-3-10(19)6-14(11)24-16(12)17(26)13-5-2-9(8-23-13)18(20,21)22/h2-6,8,24H,7H2,1H3.
What are the key properties of methyl 2-[6-chloro-2-[5-(trifluoromethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate?
methyl 2-[6-chloro-2-[5-(trifluoromethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate has a molecular weight of 396.75 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-chloro-2-[5-(trifluoromethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate is sourced from PubChem (CID 23003535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).