(4S,5S)-2-bromo-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one

C16H15BrN2O2 — CID 122203770

IUPAC(4S,5S)-2-bromo-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one
SMILESCN[C@H]1Cc2c(Br)[nH]c3cccc(c23)[C@@]12C=C(C)C(=O)O2
InChIInChI=1S/C16H15BrN2O2/c1-8-7-16(21-15(8)20)10-4-3-5-11-13(10)9(14(17)19-11)6-12(16)18-2/h3-5,7,12,18-19H,6H2,1-2H3/t12-,16-/m0/s1
InChIKeySIFHQNIMYRHRLF-LRDDRELGSA-N
MW347.21 g/mol
LogP2.77
Rot. Bonds1

About (4S,5S)-2-bromo-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one

(4S,5S)-2-bromo-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one (PubChem CID 122203770) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is (4S,5S)-2-bromo-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one.

Molecular Properties

Compound Name(4S,5S)-2-bromo-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one
PubChem CID122203770
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name(4S,5S)-2-bromo-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one
SMILESCN[C@H]1Cc2c(Br)[nH]c3cccc(c23)[C@@]12C=C(C)C(=O)O2
InChIInChI=1S/C16H15BrN2O2/c1-8-7-16(21-15(8)20)10-4-3-5-11-13(10)9(14(17)19-11)6-12(16)18-2/h3-5,7,12,18-19H,6H2,1-2H3/t12-,16-/m0/s1
InChIKeySIFHQNIMYRHRLF-LRDDRELGSA-N
XLogP2.77
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-bromo-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one?
The IUPAC name of (4S,5S)-2-bromo-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one (CID 122203770) is (4S,5S)-2-bromo-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one.
What is the SMILES notation for (4S,5S)-2-bromo-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one?
The canonical SMILES for (4S,5S)-2-bromo-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one is CN[C@H]1Cc2c(Br)[nH]c3cccc(c23)[C@@]12C=C(C)C(=O)O2.
What is the InChIKey of (4S,5S)-2-bromo-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one?
The InChIKey is SIFHQNIMYRHRLF-LRDDRELGSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c1-8-7-16(21-15(8)20)10-4-3-5-11-13(10)9(14(17)19-11)6-12(16)18-2/h3-5,7,12,18-19H,6H2,1-2H3/t12-,16-/m0/s1.
What are the key properties of (4S,5S)-2-bromo-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one?
(4S,5S)-2-bromo-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one has a molecular weight of 347.21 g/mol, XLogP of 2.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-bromo-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one is sourced from PubChem (CID 122203770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).