methyl 5-bromo-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxylate

C14H15BrN2O4S — CID 15604704

IUPACmethyl 5-bromo-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1
InChIInChI=1S/C14H15BrN2O4S/c1-21-14(18)12-13(22(19,20)17-6-2-3-7-17)10-8-9(15)4-5-11(10)16-12/h4-5,8,16H,2-3,6-7H2,1H3
InChIKeyQHYSKJIURTWYJC-UHFFFAOYSA-N
MW387.26 g/mol
LogP2.50
Rot. Bonds3

About methyl 5-bromo-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxylate

methyl 5-bromo-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxylate (PubChem CID 15604704) has the molecular formula C14H15BrN2O4S and a molecular weight of 387.26 g/mol. Its IUPAC name is methyl 5-bromo-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxylate
PubChem CID15604704
Molecular FormulaC14H15BrN2O4S
Molecular Weight387.26 g/mol
Exact Mass385.99
IUPAC Namemethyl 5-bromo-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1
InChIInChI=1S/C14H15BrN2O4S/c1-21-14(18)12-13(22(19,20)17-6-2-3-7-17)10-8-9(15)4-5-11(10)16-12/h4-5,8,16H,2-3,6-7H2,1H3
InChIKeyQHYSKJIURTWYJC-UHFFFAOYSA-N
XLogP2.50
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxylate?
The IUPAC name of methyl 5-bromo-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxylate (CID 15604704) is methyl 5-bromo-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxylate?
The canonical SMILES for methyl 5-bromo-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1.
What is the InChIKey of methyl 5-bromo-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxylate?
The InChIKey is QHYSKJIURTWYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O4S/c1-21-14(18)12-13(22(19,20)17-6-2-3-7-17)10-8-9(15)4-5-11(10)16-12/h4-5,8,16H,2-3,6-7H2,1H3.
What are the key properties of methyl 5-bromo-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxylate?
methyl 5-bromo-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxylate has a molecular weight of 387.26 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxylate is sourced from PubChem (CID 15604704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).