(3R)-6-bromo-3-[2-(methylamino)ethyl]-3-(2-methylbut-3-en-2-yl)-1H-indol-2-one

C16H21BrN2O — CID 162644569

IUPAC(3R)-6-bromo-3-[2-(methylamino)ethyl]-3-(2-methylbut-3-en-2-yl)-1H-indol-2-one
SMILESC=CC(C)(C)[C@@]1(CCNC)C(=O)Nc2cc(Br)ccc21
InChIInChI=1S/C16H21BrN2O/c1-5-15(2,3)16(8-9-18-4)12-7-6-11(17)10-13(12)19-14(16)20/h5-7,10,18H,1,8-9H2,2-4H3,(H,19,20)/t16-/m1/s1
InChIKeyYETBRWDKUMDFIQ-MRXNPFEDSA-N
MW337.26 g/mol
LogP3.46
Rot. Bonds5

About (3R)-6-bromo-3-[2-(methylamino)ethyl]-3-(2-methylbut-3-en-2-yl)-1H-indol-2-one

(3R)-6-bromo-3-[2-(methylamino)ethyl]-3-(2-methylbut-3-en-2-yl)-1H-indol-2-one (PubChem CID 162644569) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is (3R)-6-bromo-3-[2-(methylamino)ethyl]-3-(2-methylbut-3-en-2-yl)-1H-indol-2-one.

Molecular Properties

Compound Name(3R)-6-bromo-3-[2-(methylamino)ethyl]-3-(2-methylbut-3-en-2-yl)-1H-indol-2-one
PubChem CID162644569
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name(3R)-6-bromo-3-[2-(methylamino)ethyl]-3-(2-methylbut-3-en-2-yl)-1H-indol-2-one
SMILESC=CC(C)(C)[C@@]1(CCNC)C(=O)Nc2cc(Br)ccc21
InChIInChI=1S/C16H21BrN2O/c1-5-15(2,3)16(8-9-18-4)12-7-6-11(17)10-13(12)19-14(16)20/h5-7,10,18H,1,8-9H2,2-4H3,(H,19,20)/t16-/m1/s1
InChIKeyYETBRWDKUMDFIQ-MRXNPFEDSA-N
XLogP3.46
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-bromo-3-[2-(methylamino)ethyl]-3-(2-methylbut-3-en-2-yl)-1H-indol-2-one?
The IUPAC name of (3R)-6-bromo-3-[2-(methylamino)ethyl]-3-(2-methylbut-3-en-2-yl)-1H-indol-2-one (CID 162644569) is (3R)-6-bromo-3-[2-(methylamino)ethyl]-3-(2-methylbut-3-en-2-yl)-1H-indol-2-one.
What is the SMILES notation for (3R)-6-bromo-3-[2-(methylamino)ethyl]-3-(2-methylbut-3-en-2-yl)-1H-indol-2-one?
The canonical SMILES for (3R)-6-bromo-3-[2-(methylamino)ethyl]-3-(2-methylbut-3-en-2-yl)-1H-indol-2-one is C=CC(C)(C)[C@@]1(CCNC)C(=O)Nc2cc(Br)ccc21.
What is the InChIKey of (3R)-6-bromo-3-[2-(methylamino)ethyl]-3-(2-methylbut-3-en-2-yl)-1H-indol-2-one?
The InChIKey is YETBRWDKUMDFIQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-5-15(2,3)16(8-9-18-4)12-7-6-11(17)10-13(12)19-14(16)20/h5-7,10,18H,1,8-9H2,2-4H3,(H,19,20)/t16-/m1/s1.
What are the key properties of (3R)-6-bromo-3-[2-(methylamino)ethyl]-3-(2-methylbut-3-en-2-yl)-1H-indol-2-one?
(3R)-6-bromo-3-[2-(methylamino)ethyl]-3-(2-methylbut-3-en-2-yl)-1H-indol-2-one has a molecular weight of 337.26 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-bromo-3-[2-(methylamino)ethyl]-3-(2-methylbut-3-en-2-yl)-1H-indol-2-one is sourced from PubChem (CID 162644569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).