6-chloro-1-[2-(6-chloro-2H-pyrimidin-1-yl)ethyl]-7-fluoro-4-methoxy-2-methylindole

C16H16Cl2FN3O — CID 135333576

IUPAC6-chloro-1-[2-(6-chloro-2H-pyrimidin-1-yl)ethyl]-7-fluoro-4-methoxy-2-methylindole
SMILESCOc1cc(Cl)c(F)c2c1cc(C)n2CCN1CN=CC=C1Cl
InChIInChI=1S/C16H16Cl2FN3O/c1-10-7-11-13(23-2)8-12(17)15(19)16(11)22(10)6-5-21-9-20-4-3-14(21)18/h3-4,7-8H,5-6,9H2,1-2H3
InChIKeyMEWFRNHJDBOMOZ-UHFFFAOYSA-N
MW356.23 g/mol
LogP4.17
Rot. Bonds4

About 6-chloro-1-[2-(6-chloro-2H-pyrimidin-1-yl)ethyl]-7-fluoro-4-methoxy-2-methylindole

6-chloro-1-[2-(6-chloro-2H-pyrimidin-1-yl)ethyl]-7-fluoro-4-methoxy-2-methylindole (PubChem CID 135333576) has the molecular formula C16H16Cl2FN3O and a molecular weight of 356.23 g/mol. Its IUPAC name is 6-chloro-1-[2-(6-chloro-2H-pyrimidin-1-yl)ethyl]-7-fluoro-4-methoxy-2-methylindole.

Molecular Properties

Compound Name6-chloro-1-[2-(6-chloro-2H-pyrimidin-1-yl)ethyl]-7-fluoro-4-methoxy-2-methylindole
PubChem CID135333576
Molecular FormulaC16H16Cl2FN3O
Molecular Weight356.23 g/mol
Exact Mass355.07
IUPAC Name6-chloro-1-[2-(6-chloro-2H-pyrimidin-1-yl)ethyl]-7-fluoro-4-methoxy-2-methylindole
SMILESCOc1cc(Cl)c(F)c2c1cc(C)n2CCN1CN=CC=C1Cl
InChIInChI=1S/C16H16Cl2FN3O/c1-10-7-11-13(23-2)8-12(17)15(19)16(11)22(10)6-5-21-9-20-4-3-14(21)18/h3-4,7-8H,5-6,9H2,1-2H3
InChIKeyMEWFRNHJDBOMOZ-UHFFFAOYSA-N
XLogP4.17
TPSA29.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

Ucm-454
CID 10428383
9-[(4-Chlorophenyl)methyl]-5-methoxy-1-methyl-3,4-dihydropyrido[3,4-b]indole
CID 162644343
Carbazole, 2-chloro-9-(2-dimethylaminoethyl)-7-methoxy-, hydrochloride
CID 39012
Carbazole, 2-chloro-7-methoxy-9-(2-pyrrolidinoethyl)-, hydrochloride
CID 39016
1-[(4-fluorophenyl)methyl]-4-methoxy-2-methyl-1H-indole
CID 10825849
2-(6-fluoro-4-methoxy-1-propylindol-3-yl)-N,N-dimethylethanamine
CID 44192995
2-[4-[2-(4-chlorophenyl)ethoxy]-5-fluoro-1-methylindol-3-yl]-N-methylethanamine
CID 50994885
2-[4-[(4-chlorophenyl)methoxy]-5-fluoro-1-propylindol-3-yl]-N-methylethanamine
CID 50995076
2-[4-[(4-Chlorophenyl)methoxy]-5-fluoro-1-propylindol-3-yl]ethanamine
CID 50995261
2-(4-(4-chlorobenzyloxy)-1-ethyl-6-fluoro-1H-indol-3-yl)-N,N-dimethylethanamine
CID 50997041
2-[4-[(4-chlorophenyl)methoxy]-6-fluoro-1-methylindol-3-yl]-N-methylethanamine
CID 50997395
2-[4-[(4-chlorophenyl)methoxy]-5-fluoro-1-methylindol-3-yl]-N-methylethanamine
CID 50997398

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[2-(6-chloro-2H-pyrimidin-1-yl)ethyl]-7-fluoro-4-methoxy-2-methylindole?
The IUPAC name of 6-chloro-1-[2-(6-chloro-2H-pyrimidin-1-yl)ethyl]-7-fluoro-4-methoxy-2-methylindole (CID 135333576) is 6-chloro-1-[2-(6-chloro-2H-pyrimidin-1-yl)ethyl]-7-fluoro-4-methoxy-2-methylindole.
What is the SMILES notation for 6-chloro-1-[2-(6-chloro-2H-pyrimidin-1-yl)ethyl]-7-fluoro-4-methoxy-2-methylindole?
The canonical SMILES for 6-chloro-1-[2-(6-chloro-2H-pyrimidin-1-yl)ethyl]-7-fluoro-4-methoxy-2-methylindole is COc1cc(Cl)c(F)c2c1cc(C)n2CCN1CN=CC=C1Cl.
What is the InChIKey of 6-chloro-1-[2-(6-chloro-2H-pyrimidin-1-yl)ethyl]-7-fluoro-4-methoxy-2-methylindole?
The InChIKey is MEWFRNHJDBOMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2FN3O/c1-10-7-11-13(23-2)8-12(17)15(19)16(11)22(10)6-5-21-9-20-4-3-14(21)18/h3-4,7-8H,5-6,9H2,1-2H3.
What are the key properties of 6-chloro-1-[2-(6-chloro-2H-pyrimidin-1-yl)ethyl]-7-fluoro-4-methoxy-2-methylindole?
6-chloro-1-[2-(6-chloro-2H-pyrimidin-1-yl)ethyl]-7-fluoro-4-methoxy-2-methylindole has a molecular weight of 356.23 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[2-(6-chloro-2H-pyrimidin-1-yl)ethyl]-7-fluoro-4-methoxy-2-methylindole is sourced from PubChem (CID 135333576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).