(3S)-2'-bromo-7'-methoxyspiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine

C17H15BrN2O2 — CID 141263164

IUPAC(3S)-2'-bromo-7'-methoxyspiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine
SMILESCOc1ccc2c(c1)[C@@]1(C=C(N)NC1)c1cc(Br)ccc1O2
InChIInChI=1S/C17H15BrN2O2/c1-21-11-3-5-15-13(7-11)17(8-16(19)20-9-17)12-6-10(18)2-4-14(12)22-15/h2-8,20H,9,19H2,1H3/t17-/m1/s1
InChIKeyHISJDQJWIBAKEN-QGZVFWFLSA-N
MW359.22 g/mol
LogP3.25
Rot. Bonds1

About (3S)-2'-bromo-7'-methoxyspiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine

(3S)-2'-bromo-7'-methoxyspiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine (PubChem CID 141263164) has the molecular formula C17H15BrN2O2 and a molecular weight of 359.22 g/mol. Its IUPAC name is (3S)-2'-bromo-7'-methoxyspiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine.

Molecular Properties

Compound Name(3S)-2'-bromo-7'-methoxyspiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine
PubChem CID141263164
Molecular FormulaC17H15BrN2O2
Molecular Weight359.22 g/mol
Exact Mass358.03
IUPAC Name(3S)-2'-bromo-7'-methoxyspiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine
SMILESCOc1ccc2c(c1)[C@@]1(C=C(N)NC1)c1cc(Br)ccc1O2
InChIInChI=1S/C17H15BrN2O2/c1-21-11-3-5-15-13(7-11)17(8-16(19)20-9-17)12-6-10(18)2-4-14(12)22-15/h2-8,20H,9,19H2,1H3/t17-/m1/s1
InChIKeyHISJDQJWIBAKEN-QGZVFWFLSA-N
XLogP3.25
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-2'-bromo-7'-methoxyspiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine?
The IUPAC name of (3S)-2'-bromo-7'-methoxyspiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine (CID 141263164) is (3S)-2'-bromo-7'-methoxyspiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine.
What is the SMILES notation for (3S)-2'-bromo-7'-methoxyspiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine?
The canonical SMILES for (3S)-2'-bromo-7'-methoxyspiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine is COc1ccc2c(c1)[C@@]1(C=C(N)NC1)c1cc(Br)ccc1O2.
What is the InChIKey of (3S)-2'-bromo-7'-methoxyspiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine?
The InChIKey is HISJDQJWIBAKEN-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H15BrN2O2/c1-21-11-3-5-15-13(7-11)17(8-16(19)20-9-17)12-6-10(18)2-4-14(12)22-15/h2-8,20H,9,19H2,1H3/t17-/m1/s1.
What are the key properties of (3S)-2'-bromo-7'-methoxyspiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine?
(3S)-2'-bromo-7'-methoxyspiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine has a molecular weight of 359.22 g/mol, XLogP of 3.25, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2'-bromo-7'-methoxyspiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine is sourced from PubChem (CID 141263164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).