methyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid

C18H19BrF3N3O5 — CID 86641022

IUPACmethyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2cc3c(Br)cccc3n2C)CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18BrN3O3.C2HF3O2/c1-20-13-5-3-4-11(17)10(13)7-14(20)15(21)19-9-6-12(18-8-9)16(22)23-2;3-2(4,5)1(6)7/h3-5,7,9,12,18H,6,8H2,1-2H3,(H,19,21);(H,6,7)/t9-,12+;/m1./s1
InChIKeyKULPRNIJBJZSFL-KATIXKQHSA-N
MW494.26 g/mol
LogP2.21
Rot. Bonds3

About methyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid

methyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 86641022) has the molecular formula C18H19BrF3N3O5 and a molecular weight of 494.26 g/mol. Its IUPAC name is methyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID86641022
Molecular FormulaC18H19BrF3N3O5
Molecular Weight494.26 g/mol
Exact Mass493.05
IUPAC Namemethyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2cc3c(Br)cccc3n2C)CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18BrN3O3.C2HF3O2/c1-20-13-5-3-4-11(17)10(13)7-14(20)15(21)19-9-6-12(18-8-9)16(22)23-2;3-2(4,5)1(6)7/h3-5,7,9,12,18H,6,8H2,1-2H3,(H,19,21);(H,6,7)/t9-,12+;/m1./s1
InChIKeyKULPRNIJBJZSFL-KATIXKQHSA-N
XLogP2.21
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.26
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid (CID 86641022) is methyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc3c(Br)cccc3n2C)CN1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is KULPRNIJBJZSFL-KATIXKQHSA-N. The full InChI is InChI=1S/C16H18BrN3O3.C2HF3O2/c1-20-13-5-3-4-11(17)10(13)7-14(20)15(21)19-9-6-12(18-8-9)16(22)23-2;3-2(4,5)1(6)7/h3-5,7,9,12,18H,6,8H2,1-2H3,(H,19,21);(H,6,7)/t9-,12+;/m1./s1.
What are the key properties of methyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
methyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 494.26 g/mol, XLogP of 2.21, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86641022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).