(2'S,3S)-5-bromo-2'-pentanoylspiro[1H-indole-3,1'-cyclopropane]-2-one

C15H16BrNO2 — CID 15956436

IUPAC(2'S,3S)-5-bromo-2'-pentanoylspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCCCCC(=O)[C@H]1C[C@]12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C15H16BrNO2/c1-2-3-4-13(18)11-8-15(11)10-7-9(16)5-6-12(10)17-14(15)19/h5-7,11H,2-4,8H2,1H3,(H,17,19)/t11-,15-/m1/s1
InChIKeyKZIAPDCFFSSLEU-IAQYHMDHSA-N
MW322.20 g/mol
LogP3.42
Rot. Bonds4

About (2'S,3S)-5-bromo-2'-pentanoylspiro[1H-indole-3,1'-cyclopropane]-2-one

(2'S,3S)-5-bromo-2'-pentanoylspiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 15956436) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is (2'S,3S)-5-bromo-2'-pentanoylspiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3S)-5-bromo-2'-pentanoylspiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID15956436
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name(2'S,3S)-5-bromo-2'-pentanoylspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCCCCC(=O)[C@H]1C[C@]12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C15H16BrNO2/c1-2-3-4-13(18)11-8-15(11)10-7-9(16)5-6-12(10)17-14(15)19/h5-7,11H,2-4,8H2,1H3,(H,17,19)/t11-,15-/m1/s1
InChIKeyKZIAPDCFFSSLEU-IAQYHMDHSA-N
XLogP3.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2'S,3S)-5-bromo-2'-pentanoylspiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3S)-5-bromo-2'-pentanoylspiro[1H-indole-3,1'-cyclopropane]-2-one (CID 15956436) is (2'S,3S)-5-bromo-2'-pentanoylspiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S,3S)-5-bromo-2'-pentanoylspiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3S)-5-bromo-2'-pentanoylspiro[1H-indole-3,1'-cyclopropane]-2-one is CCCCC(=O)[C@H]1C[C@]12C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of (2'S,3S)-5-bromo-2'-pentanoylspiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is KZIAPDCFFSSLEU-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H16BrNO2/c1-2-3-4-13(18)11-8-15(11)10-7-9(16)5-6-12(10)17-14(15)19/h5-7,11H,2-4,8H2,1H3,(H,17,19)/t11-,15-/m1/s1.
What are the key properties of (2'S,3S)-5-bromo-2'-pentanoylspiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3S)-5-bromo-2'-pentanoylspiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 322.20 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S)-5-bromo-2'-pentanoylspiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 15956436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).