(1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N-methylethanamine

C19H21ClFN7O2 — CID 164549319

IUPAC(1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N-methylethanamine
SMILESCN[C@H](COC)c1nc(-c2c(-n3ccnc3)c3cc(OC)c(Cl)c(F)c3n2C)n[nH]1
InChIInChI=1S/C19H21ClFN7O2/c1-22-11(8-29-3)18-24-19(26-25-18)17-16(28-6-5-23-9-28)10-7-12(30-4)13(20)14(21)15(10)27(17)2/h5-7,9,11,22H,8H2,1-4H3,(H,24,25,26)/t11-/m1/s1
InChIKeyLCNHIQHDTRHGEJ-LLVKDONJSA-N
MW433.88 g/mol
LogP2.86
Rot. Bonds7

About (1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N-methylethanamine

(1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N-methylethanamine (PubChem CID 164549319) has the molecular formula C19H21ClFN7O2 and a molecular weight of 433.88 g/mol. Its IUPAC name is (1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N-methylethanamine.

Molecular Properties

Compound Name(1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N-methylethanamine
PubChem CID164549319
Molecular FormulaC19H21ClFN7O2
Molecular Weight433.88 g/mol
Exact Mass433.14
IUPAC Name(1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N-methylethanamine
SMILESCN[C@H](COC)c1nc(-c2c(-n3ccnc3)c3cc(OC)c(Cl)c(F)c3n2C)n[nH]1
InChIInChI=1S/C19H21ClFN7O2/c1-22-11(8-29-3)18-24-19(26-25-18)17-16(28-6-5-23-9-28)10-7-12(30-4)13(20)14(21)15(10)27(17)2/h5-7,9,11,22H,8H2,1-4H3,(H,24,25,26)/t11-/m1/s1
InChIKeyLCNHIQHDTRHGEJ-LLVKDONJSA-N
XLogP2.86
TPSA94.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.88
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N-methylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N-methylethanamine?
The IUPAC name of (1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N-methylethanamine (CID 164549319) is (1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N-methylethanamine.
What is the SMILES notation for (1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N-methylethanamine?
The canonical SMILES for (1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N-methylethanamine is CN[C@H](COC)c1nc(-c2c(-n3ccnc3)c3cc(OC)c(Cl)c(F)c3n2C)n[nH]1.
What is the InChIKey of (1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N-methylethanamine?
The InChIKey is LCNHIQHDTRHGEJ-LLVKDONJSA-N. The full InChI is InChI=1S/C19H21ClFN7O2/c1-22-11(8-29-3)18-24-19(26-25-18)17-16(28-6-5-23-9-28)10-7-12(30-4)13(20)14(21)15(10)27(17)2/h5-7,9,11,22H,8H2,1-4H3,(H,24,25,26)/t11-/m1/s1.
What are the key properties of (1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N-methylethanamine?
(1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N-methylethanamine has a molecular weight of 433.88 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2-methoxy-N-methylethanamine is sourced from PubChem (CID 164549319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).