methyl 4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxylate

C16H18ClF2N3O2 — CID 175881307

IUPACmethyl 4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxylate
SMILESCOC(=O)c1cc(F)c(N2C[C@@H](N)C[C@@H](F)C2)c2c(Cl)c(C)[nH]c12
InChIInChI=1S/C16H18ClF2N3O2/c1-7-13(17)12-14(21-7)10(16(23)24-2)4-11(19)15(12)22-5-8(18)3-9(20)6-22/h4,8-9,21H,3,5-6,20H2,1-2H3/t8-,9+/m1/s1
InChIKeyNYNKRFBVKPUOJV-BDAKNGLRSA-N
MW357.79 g/mol
LogP2.93
Rot. Bonds2

About methyl 4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxylate

methyl 4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxylate (PubChem CID 175881307) has the molecular formula C16H18ClF2N3O2 and a molecular weight of 357.79 g/mol. Its IUPAC name is methyl 4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxylate
PubChem CID175881307
Molecular FormulaC16H18ClF2N3O2
Molecular Weight357.79 g/mol
Exact Mass357.11
IUPAC Namemethyl 4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxylate
SMILESCOC(=O)c1cc(F)c(N2C[C@@H](N)C[C@@H](F)C2)c2c(Cl)c(C)[nH]c12
InChIInChI=1S/C16H18ClF2N3O2/c1-7-13(17)12-14(21-7)10(16(23)24-2)4-11(19)15(12)22-5-8(18)3-9(20)6-22/h4,8-9,21H,3,5-6,20H2,1-2H3/t8-,9+/m1/s1
InChIKeyNYNKRFBVKPUOJV-BDAKNGLRSA-N
XLogP2.93
TPSA71.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxylate?
The IUPAC name of methyl 4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxylate (CID 175881307) is methyl 4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxylate.
What is the SMILES notation for methyl 4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxylate?
The canonical SMILES for methyl 4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxylate is COC(=O)c1cc(F)c(N2C[C@@H](N)C[C@@H](F)C2)c2c(Cl)c(C)[nH]c12.
What is the InChIKey of methyl 4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxylate?
The InChIKey is NYNKRFBVKPUOJV-BDAKNGLRSA-N. The full InChI is InChI=1S/C16H18ClF2N3O2/c1-7-13(17)12-14(21-7)10(16(23)24-2)4-11(19)15(12)22-5-8(18)3-9(20)6-22/h4,8-9,21H,3,5-6,20H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of methyl 4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxylate?
methyl 4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxylate has a molecular weight of 357.79 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxylate is sourced from PubChem (CID 175881307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).