tert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate

C19H24BrN3O3 — CID 122598153

IUPACtert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate
SMILESCn1c(C(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc2ccc(Br)cc21
InChIInChI=1S/C19H24BrN3O3/c1-19(2,3)26-18(25)23-8-7-14(11-23)21-17(24)16-9-12-5-6-13(20)10-15(12)22(16)4/h5-6,9-10,14H,7-8,11H2,1-4H3,(H,21,24)/t14-/m1/s1
InChIKeyMLMXKCQSFFLFCR-CQSZACIVSA-N
MW422.32 g/mol
LogP3.68
Rot. Bonds2

About tert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate (PubChem CID 122598153) has the molecular formula C19H24BrN3O3 and a molecular weight of 422.32 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate
PubChem CID122598153
Molecular FormulaC19H24BrN3O3
Molecular Weight422.32 g/mol
Exact Mass421.10
IUPAC Nametert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate
SMILESCn1c(C(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc2ccc(Br)cc21
InChIInChI=1S/C19H24BrN3O3/c1-19(2,3)26-18(25)23-8-7-14(11-23)21-17(24)16-9-12-5-6-13(20)10-15(12)22(16)4/h5-6,9-10,14H,7-8,11H2,1-4H3,(H,21,24)/t14-/m1/s1
InChIKeyMLMXKCQSFFLFCR-CQSZACIVSA-N
XLogP3.68
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate (CID 122598153) is tert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate is Cn1c(C(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc2ccc(Br)cc21.
What is the InChIKey of tert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is MLMXKCQSFFLFCR-CQSZACIVSA-N. The full InChI is InChI=1S/C19H24BrN3O3/c1-19(2,3)26-18(25)23-8-7-14(11-23)21-17(24)16-9-12-5-6-13(20)10-15(12)22(16)4/h5-6,9-10,14H,7-8,11H2,1-4H3,(H,21,24)/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 422.32 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 122598153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).